qualvolatilescacao23512
DESCRIPTION
volatiles cacaoTRANSCRIPT
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Library Search Report
Data Path : C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\ Data File : VOLATILESCACAO23512.D Acq On : 23 May 2012 14:06 Operator : Sample : VOLATILESCACAO23512 Misc : TA20MIN TE30MIN ALS Vial : 1 Sample Multiplier: 1
Search Libraries: D:\DATABASE\W8.l Minimum Quality: 50 C:\Database\Flavor2.L Minimum Quality: 50
Unknown Spectrum: Apex Integration Events: ChemStation Integrator - autoint2.e
2.00 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.000
100000
200000
300000
400000
500000
600000
700000
800000
900000
1000000
1100000
1200000
1300000
1400000
1500000
1600000
1700000
1800000
1900000
2000000
2100000
Time-->
Abundance TIC: VOLATILESCACAO23512.D\data.ms
1.879
4.149
5.141 6.113
7.489 7.713
8.724 9.211 9.336
9.693
9.836
10.119
10.35910.581
10.836
10.98011.114
11.505
11.591
11.96212.06712.217
12.329
12.391
12.65112.905
13.034
13.107
13.169
13.438
13.61713.651
13.778
13.928
14.126
14.216
14.433
14.59214.71514.786
14.941
15.092
15.17715.28715.36215.46915.556
15.616
15.71315.81415.92715.975
16.072
16.192
16.379
16.593
16.705
16.834
16.93117.02117.12817.26017.381
17.445
17.571
17.683
17.75917.88317.95918.04618.13718.20618.302
18.392
18.463
18.59618.65118.79618.94019.11419.17419.255
19.400
19.50719.584
19.691
19.81419.86320.15220.488
20.855
20.91721.063
21.693
22.50822.94823.14623.225
23.521
23.58823.76924.251
24.324
25.04125.22125.32825.59425.716
VOLATILES CACAO.M Wed May 23 14:48:05 2012 Page: 1
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 1 at 1.880 min Area: 126539320 Area % 9.67
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 AMMONIA; AM-FOL; AMMONEMIA; AMMO... 14 007664-41-7 2 2 HEXANEDIAL, 2-HYDROXY-; 2-HYDROX... 19027 000141-31-1 2 3 AMMONIA; AM-FOL; AMMONEMIA; AMMO... 13 007664-41-7 2
C:\Database\Flavor2.L No hits were retrieved.
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance Scan 394 (1.880 min): VOLATILESCACAO23512.D\data.ms18.1
28.1
44.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#14: AMMONIA; AM-FOL; AMMONEMIA; AMMONIA (8CI,9CI); AMMONIA (CONC 20% OR GREATER); AMMONIA (INCLUDES ANHYDROUS AMMONIA AND AQUEOUS AMMONIA FROM WATER DISSOCIABLE AMMONIUM SALTS AN17.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#19027: HEXANEDIAL, 2-HYDROXY-; 2-HYDROXYADIPALDEHYDE; 2-HYDROXYHEXANEDIAL; .ALPHA.-HYDROXYADIPALDEHYDE; .ALPHA.-HYDROXYADIPALDEHYDE (IMPURE); 2-HYDROXY-1,6-HEXANEDIAL; ALPHA-HYDR17.0
99.055.043.036.028.0 71.0 83.0 112.0 121.0 130.064.0 91.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#13: AMMONIA; AM-FOL; AMMONEMIA; AMMONIA (8CI,9CI); AMMONIA (CONC 20% OR GREATER); AMMONIA (INCLUDES ANHYDROUS AMMONIA AND AQUEOUS AMMONIA FROM WATER DISSOCIABLE AMMONIUM SALTS AN17.0
1.60 1.80 2.00 2.20
m/z 18.10 100.00%
1.60 1.80 2.00 2.20
m/z 28.10 64.77%
1.60 1.80 2.00 2.20
m/z 17.10 22.93%
1.60 1.80 2.00 2.20
m/z 32.00 18.65%
1.60 1.80 2.00 2.20
m/z 44.00 8.01%
VOLATILES CACAO.M Wed May 23 14:48:06 2012 Page: 2
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 2 at 4.149 min Area: 382571296 Area % 29.25
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ACETIC ACID; ACETATE; ETHANOIC A... 570 000064-19-7 91 2 ACETIC ACID; ACETATE; ETHANOIC A... 572 000064-19-7 91 3 ACETIC ACID; ACETATE; ETHANOIC A... 573 000064-19-7 91
C:\Database\Flavor2.L 1 2-Pentanol 178 006032-29-7 9 2 Butyric acid 72 000107-92-6 4 3 Pyruvic acid; 2-oxopropanoic acid 393 000127-17-3 4
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance Scan 893 (4.149 min): VOLATILESCACAO23512.D\data.ms43.1
60.1
29.115.1 39.125.1 70.047.0 56.0 88.073.9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance#570: ACETIC ACID; ACETATE; ETHANOIC ACID; ACETASOL; ACETIC ACID (JP14/NF); ACETIC ACID (NATURAL); ACETIC ACID SOLUTION, NOT LESS THAN 50% BUT MORE THAN 80% ACID, BY MASS [UN2790]45.0 60.0
15.0 29.041.025.0 34.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance#572: ACETIC ACID; ACETATE; ETHANOIC ACID; ACETASOL; ACETIC ACID (JP14/NF); ACETIC ACID (NATURAL); ACETIC ACID SOLUTION, NOT LESS THAN 50% BUT MORE THAN 80% ACID, BY MASS [UN2790]43.015.0
60.0
29.025.0 47.021.0 36.0 51.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance#573: ACETIC ACID; ACETATE; ETHANOIC ACID; ACETASOL; ACETIC ACID (JP14/NF); ACETIC ACID (NATURAL); ACETIC ACID SOLUTION, NOT LESS THAN 50% BUT MORE THAN 80% ACID, BY MASS [UN2790]43.0
15.0 60.0
29.025.0 47.019.0 36.0
3.80 4.00 4.20 4.40
m/z 43.10 100.00%
3.80 4.00 4.20 4.40
m/z 45.10 89.08%
3.80 4.00 4.20 4.40
m/z 60.10 71.17%
3.80 4.00 4.20 4.40
m/z 42.10 15.58%
3.80 4.00 4.20 4.40
m/z 29.10 9.48%
VOLATILES CACAO.M Wed May 23 14:48:06 2012 Page: 3
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 3 at 5.141 min Area: 5773811 Area % 0.44
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-BUTANONE, 3-HYDROXY-; 3-HYDROX... 3539 000513-86-0 86 2 2-BUTANON, 3-HYDROXY-; 3-HYDROXY... 377554 000000-00-0 86 3 2-BUTANONE, 3-HYDROXY-; 3-HYDROX... 3537 000513-86-0 83
C:\Database\Flavor2.L 1 Isobutyric acid 277 000079-31-2 5 2 Isopropyl alcohol 35 000067-63-0 4 3 Isopropyl formate 8 000625-55-8 3
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance Scan 1111 (5.141 min): VOLATILESCACAO23512.D\data.ms45.1
29.1 88.055.018.0 60.0 73.039.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance#3539: 2-BUTANONE, 3-HYDROXY-; 3-HYDROXYBUTAN-2-ONE; (+/-)-3-HYDROXYBUTAN-2-ONE; (+/-)-ACETOIN; (R)-2-ACETOIN; (R)-3-HYDROXY-2-BUTANONE; (R)-3-HYDROXYBUTAN-2-ONE; (R)-ACETOIN; (R)45.0
88.073.039.0 55.050.0 60.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance #377554: 2-BUTANON, 3-HYDROXY-; 3-HYDROXY-2-BUTANONE45.0
88.027.0 55.0 73.039.0 60.050.0 83.033.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 950
5000
m/z-->
Abundance#3537: 2-BUTANONE, 3-HYDROXY-; 3-HYDROXYBUTAN-2-ONE; (+/-)-3-HYDROXYBUTAN-2-ONE; (+/-)-ACETOIN; (R)-2-ACETOIN; (R)-3-HYDROXY-2-BUTANONE; (R)-3-HYDROXYBUTAN-2-ONE; (R)-ACETOIN; (R)45.0
15.027.0 88.032.0 73.039.0 55.050.0 60.020.0
4.80 5.00 5.20 5.40
m/z 45.10 100.00%
4.80 5.00 5.20 5.40
m/z 43.10 61.27%
4.80 5.00 5.20 5.40
m/z 29.10 8.27%
4.80 5.00 5.20 5.40
m/z 88.00 8.26%
4.80 5.00 5.20 5.40
m/z 27.10 7.37%
VOLATILES CACAO.M Wed May 23 14:48:06 2012 Page: 4
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 4 at 6.114 min Area: 3786312 Area % 0.29
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 1-BUTANOL, 3-METHYL-; 1-BUTANOL,... 3755 000123-51-3 43 2 1-BUTANOL, 3-METHYL-; 1-BUTANOL,... 3756 000123-51-3 38 3 1-BUTANOL, 3-METHYL-; 1-BUTANOL,... 3802 000123-51-3 38
C:\Database\Flavor2.L 1 Isoamyl alcohol 27 000123-51-3 32 2 Amyl alcohol 228 000071-41-0 25 3 Isopropyl formate 8 000625-55-8 9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 1000
5000
m/z-->
Abundance Scan 1325 (6.114 min): VOLATILESCACAO23512.D\data.ms43.1 55.1
70.1
29.018.1 93.984.078.961.038.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 1000
5000
m/z-->
Abundance#3755: 1-BUTANOL, 3-METHYL-; 1-BUTANOL, 3-METHYL- (IMPURE); 3-METHYLBUTAN-1-OL; 1-BUTANOL, 3-METHYL; 2-METHYL-4-BUTANOL; 3-METHYL-1-BUTANOL; 3-METHYL-BUTAN-(1)-OL; 3-METHYLBUTANOL55.0 70.041.0
29.0
46.0 88.060.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 1000
5000
m/z-->
Abundance#3756: 1-BUTANOL, 3-METHYL-; 1-BUTANOL, 3-METHYL- (IMPURE); 3-METHYLBUTAN-1-OL; 1-BUTANOL, 3-METHYL; 2-METHYL-4-BUTANOL; 3-METHYL-1-BUTANOL; 3-METHYL-BUTAN-(1)-OL; 3-METHYLBUTANOL55.041.0
70.0
46.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 1000
5000
m/z-->
Abundance#3802: 1-BUTANOL, 3-METHYL-; 1-BUTANOL, 3-METHYL- (IMPURE); 3-METHYLBUTAN-1-OL; 1-BUTANOL, 3-METHYL; 2-METHYL-4-BUTANOL; 3-METHYL-1-BUTANOL; 3-METHYL-BUTAN-(1)-OL; 3-METHYLBUTANOL41.0 55.0
70.0
46.0 60.0 65.0 87.036.0
5.80 6.00 6.20 6.40
m/z 43.10 100.00%
5.80 6.00 6.20 6.40
m/z 45.00 82.81%
5.80 6.00 6.20 6.40
m/z 55.10 80.28%
5.80 6.00 6.20 6.40
m/z 41.10 75.25%
5.80 6.00 6.20 6.40
m/z 70.10 56.56%
VOLATILES CACAO.M Wed May 23 14:48:07 2012 Page: 5
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 5 at 7.488 min Area: 14847920 Area % 1.14
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2,3-BUTANEDIOL; BUTANE-2,3-DIOL;... 387468 000513-85-9 83 2 2,3-BUTANEDIOL; BUTANE-2,3-DIOL;... 4024 000513-85-9 83 3 1,3-BUTANEDIOL; BUTANE-1,3-DIOL;... 4009 000107-88-0 80
C:\Database\Flavor2.L 1 Isopropyl formate 8 000625-55-8 9 2 2-Pentanol 178 006032-29-7 9 3 Isopropyl alcohol 35 000067-63-0 9
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance Scan 1627 (7.488 min): VOLATILESCACAO23512.D\data.ms45.1
57.029.1 73.0 131.019.1 87.0 103.038.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#387468: 2,3-BUTANEDIOL; BUTANE-2,3-DIOL; 2,3-BUTANDIOL; 2,3-BUTYLENE GLYCOL; 2,3-DIHYDROXYBUTANE; BRN 0969165; CCRIS 5501; D-2,3-BUTANE DIOL; DIMETHYLENE GLYCOL; DIMETHYLETHYLENE45.0
27.0 57.0 75.0 90.038.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#4024: 2,3-BUTANEDIOL; BUTANE-2,3-DIOL; 2,3-BUTANDIOL; 2,3-BUTYLENE GLYCOL; 2,3-DIHYDROXYBUTANE; BRN 0969165; CCRIS 5501; D-2,3-BUTANE DIOL; DIMETHYLENE GLYCOL; DIMETHYLETHYLENE G45.0
27.0 57.0 75.0 90.038.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#4009: 1,3-BUTANEDIOL; BUTANE-1,3-DIOL; .BETA.-BUTYLENE GLYCOL; 1,3-BUTANDIOL; 1,3-BUTANDIOL [GERMAN]; 1,3-BUTYLENE GLYCOL; 1,3-BUTYLENGLYKOL; 1,3-BUTYLENGLYKOL [GERMAN]; 1,3-DIHY45.0
27.0 57.0 72.0 90.0
7.20 7.40 7.60 7.80
m/z 45.10 100.00%
7.20 7.40 7.60 7.80
m/z 43.10 27.63%
7.20 7.40 7.60 7.80
m/z 57.00 11.61%
7.20 7.40 7.60 7.80
m/z 29.10 9.99%
7.20 7.40 7.60 7.80
m/z 27.10 7.42%
VOLATILES CACAO.M Wed May 23 14:48:07 2012 Page: 6
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 6 at 7.711 min Area: 24064457 Area % 1.84
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2,3-BUTANEDIOL; BUTANE-2,3-DIOL;... 387468 000513-85-9 90 2 2,3-BUTANEDIOL; BUTANE-2,3-DIOL;... 4024 000513-85-9 90 3 2,3-BUTANEDIOL; BUTANE-2,3-DIOL;... 4026 000513-85-9 80
C:\Database\Flavor2.L 1 Isopropyl formate 8 000625-55-8 4 2 Ethyl lactate 63 000687-47-8 4 3 Isopropyl alcohol 35 000067-63-0 4
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance Scan 1676 (7.711 min): VOLATILESCACAO23512.D\data.ms45.1
57.029.1 131.075.019.1 87.0 103.038.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#387468: 2,3-BUTANEDIOL; BUTANE-2,3-DIOL; 2,3-BUTANDIOL; 2,3-BUTYLENE GLYCOL; 2,3-DIHYDROXYBUTANE; BRN 0969165; CCRIS 5501; D-2,3-BUTANE DIOL; DIMETHYLENE GLYCOL; DIMETHYLETHYLENE45.0
27.0 57.0 75.0 90.038.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#4024: 2,3-BUTANEDIOL; BUTANE-2,3-DIOL; 2,3-BUTANDIOL; 2,3-BUTYLENE GLYCOL; 2,3-DIHYDROXYBUTANE; BRN 0969165; CCRIS 5501; D-2,3-BUTANE DIOL; DIMETHYLENE GLYCOL; DIMETHYLETHYLENE G45.0
27.0 57.0 75.0 90.038.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#4026: 2,3-BUTANEDIOL; BUTANE-2,3-DIOL; 2,3-BUTANDIOL; 2,3-BUTYLENE GLYCOL; 2,3-DIHYDROXYBUTANE; BRN 0969165; CCRIS 5501; D-2,3-BUTANE DIOL; DIMETHYLENE GLYCOL; DIMETHYLETHYLENE G45.0
29.057.015.0 75.0 90.037.0
7.40 7.60 7.80 8.00
m/z 45.10 100.00%
7.40 7.60 7.80 8.00
m/z 43.10 17.68%
7.40 7.60 7.80 8.00
m/z 57.00 11.54%
7.40 7.60 7.80 8.00
m/z 29.10 9.69%
7.40 7.60 7.80 8.00
m/z 47.10 6.22%
VOLATILES CACAO.M Wed May 23 14:48:07 2012 Page: 7
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 7 at 8.725 min Area: 6837633 Area % 0.52
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-FURANCARBOXALDEHYDE; .ALPHA.-F... 4647 000098-01-1 55 2 2-FURANCARBOXALDEHYDE; .ALPHA.-F... 4650 000098-01-1 55 3 2-FURANCARBOXALDEHYDE; .ALPHA.-F... 4645 000098-01-1 49
C:\Database\Flavor2.L 1 Isoborneol (isomer 1) 84 000124-76-5 1 2 Isoborneol (Isomer 2) 85 000124-76-5 1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance Scan 1899 (8.725 min): VOLATILESCACAO23512.D\data.ms96.0 207.0
39.1
131.018.0 67.0 190.954.0 176.8
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#4647: 2-FURANCARBOXALDEHYDE; .ALPHA.-FUROLE; 2-FORMYLFURAN; 2-FORMYLOFURAN [POLISH]; 2-FURALDEHYDE; 2-FURANALDEHYDE; 2-FURANCARBONAL; 2-FURANCARBOXALDEHYD; 2-FURANKARBALDEHYD; 2-96.0
39.0
67.028.0 51.014.0 81.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#4650: 2-FURANCARBOXALDEHYDE; .ALPHA.-FUROLE; 2-FORMYLFURAN; 2-FORMYLOFURAN [POLISH]; 2-FURALDEHYDE; 2-FURANALDEHYDE; 2-FURANCARBONAL; 2-FURANCARBOXALDEHYD; 2-FURANKARBALDEHYD; 2-96.039.0
67.050.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#4645: 2-FURANCARBOXALDEHYDE; .ALPHA.-FUROLE; 2-FORMYLFURAN; 2-FORMYLOFURAN [POLISH]; 2-FURALDEHYDE; 2-FURANALDEHYDE; 2-FURANCARBONAL; 2-FURANCARBOXALDEHYD; 2-FURANKARBALDEHYD; 2-96.0
39.0
67.051.018.0 79.0
8.40 8.60 8.80 9.00
m/z 96.00 100.00%
8.40 8.60 8.80 9.00
m/z 95.00 87.58%
8.40 8.60 8.80 9.00
m/z 207.00 83.54%
8.40 8.60 8.80 9.00
m/z 39.10 46.77%
8.40 8.60 8.80 9.00
m/z 45.00 19.34%
VOLATILES CACAO.M Wed May 23 14:48:08 2012 Page: 8
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 8 at 9.212 min Area: 1229385 Area % 0.09
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 1-BUTANOL, 2-METHYL-, ACETATE; 2... 19383 000624-41-9 64 2 2-(1-PENTYLOXY)-ETHYL ACETATE 57151 000000-00-0 56 3 2-PENTANOL, ACETATE; 1-METHYLBUT... 19380 000626-38-0 53
C:\Database\Flavor2.L 1 n-Butyl acetate 335 000123-86-4 10 2 Pyruvic acid; 2-oxopropanoic acid 393 000127-17-3 9 3 Ethyl acetate 92 000141-78-6 9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance Scan 2006 (9.212 min): VOLATILESCACAO23512.D\data.ms43.1
87.070.155.118.0 29.0 115.095.0 102.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#19383: 1-BUTANOL, 2-METHYL-, ACETATE; 2-METHYLBUTYL ACETATE; ACETIC ACID 2-METHYLBUTYL ESTER; 2-METHYL BUTYL ACETATE; 2-METHYL-1-ACETOXYBUTANE; 2-METHYL-1-BUTYL ACETATE; 2-METHYL43.0
87.070.055.0101.029.0 115.015.0 130.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance #57151: 2-(1-PENTYLOXY)-ETHYL ACETATE43.0
70.087.029.0 55.0 114.099.0 131.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#19380: 2-PENTANOL, ACETATE; 1-METHYLBUTYL ACETATE; 2-ACETOXYPENTANE; 2-AMYLESTER KYSELINY OCTOVE; 2-AMYLESTER KYSELINY OCTOVE [CZECH]; 2-PENTYL ACETATE; ACETIC ACID, 2-PENTYL EST43.0
87.070.055.0
115.0102.0 131.062.0
8.80 9.00 9.20 9.40 9.60
m/z 43.10 100.00%
8.80 9.00 9.20 9.40 9.60
m/z 87.00 27.77%
8.80 9.00 9.20 9.40 9.60
m/z 70.10 18.07%
8.80 9.00 9.20 9.40 9.60
m/z 55.10 14.39%
8.80 9.00 9.20 9.40 9.60
m/z 45.00 12.79%
VOLATILES CACAO.M Wed May 23 14:48:08 2012 Page: 9
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 9 at 9.335 min Area: 8564306 Area % 0.65
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-FURANMETHANOL; 2-FURYLMETHANOL... 5124 000098-00-0 98 2 2-FURANMETHANOL; 2-FURYLMETHANOL... 5122 000098-00-0 96 3 2-FURYLMETHANOL; FURFURYLALKOHOL 358884 000098-00-0 96
C:\Database\Flavor2.L 1 Furfuryl alcohol 308 000098-00-0 95 2 2-Methyl-2-pentenal 179 000623-36-9 2
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 1150
5000
m/z-->
Abundance Scan 2033 (9.335 min): VOLATILESCACAO23512.D\data.ms98.043.1
81.053.0 70.060.0
87.029.018.0 37.0 111.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 1150
5000
m/z-->
Abundance#5124: 2-FURANMETHANOL; 2-FURYLMETHANOL; (2-FURYL)-METHANOL (FURFURYLALCOHOL); .ALPHA.-FURFURYL ALCOHOL; .ALPHA.-FURYLCARBINOL; 2-(HYDROXYMETHYL)FURAN; 2-FURANCARBINOL; 2-FURANMET98.0
41.081.053.0
69.029.0
15.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 1150
5000
m/z-->
Abundance#5122: 2-FURANMETHANOL; 2-FURYLMETHANOL; (2-FURYL)-METHANOL (FURFURYLALCOHOL); .ALPHA.-FURFURYL ALCOHOL; .ALPHA.-FURYLCARBINOL; 2-(HYDROXYMETHYL)FURAN; 2-FURANCARBINOL; 2-FURANMET98.041.0
53.0 81.069.0
27.015.0 35.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 1150
5000
m/z-->
Abundance #358884: 2-FURYLMETHANOL; FURFURYLALKOHOL98.0
41.081.0
53.0 70.029.0
35.0
9.00 9.20 9.40 9.60
m/z 98.00 100.00%
9.00 9.20 9.40 9.60
m/z 43.10 87.58%
9.00 9.20 9.40 9.60
m/z 41.10 65.85%
9.00 9.20 9.40 9.60
m/z 81.00 55.43%
9.00 9.20 9.40 9.60
m/z 42.10 52.43%
VOLATILES CACAO.M Wed May 23 14:48:08 2012 Page: 10
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 10 at 9.694 min Area: 2821997 Area % 0.22
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 BUTANOIC ACID, 3-METHYL-; 3-METH... 7017 000503-74-2 86 2 BUTANOIC ACID, 3-METHYL-; 3-METH... 6859 000503-74-2 78 3 BUTANOIC ACID, 3-METHYL-; 3-METH... 6855 000503-74-2 72
C:\Database\Flavor2.L 1 Isovaleric acid 94 000503-74-2 64 2 Valeric acid 190 000109-52-4 33 3 Isopropyl acetate 268 000108-21-4 4
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 1100
5000
m/z-->
Abundance Scan 2112 (9.694 min): VOLATILESCACAO23512.D\data.ms60.0
43.1
87.027.1 69.018.0 98.053.0 81.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 1100
5000
m/z-->
Abundance#7017: BUTANOIC ACID, 3-METHYL-; 3-METHYLBUTANOIC ACID; .BETA.-METHYLBUTYRIC ACID; 3-METHYL-N-BUTYRIC ACID; 3-METHYLBUTYRATE; 3-METHYLBUTYRIC ACID; ACETIC ACID, ISOPROPYL-; AI3-2460.0
43.087.0
69.053.037.0 101.075.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 1100
5000
m/z-->
Abundance#6859: BUTANOIC ACID, 3-METHYL-; 3-METHYLBUTANOIC ACID; .BETA.-METHYLBUTYRIC ACID; 3-METHYL-N-BUTYRIC ACID; 3-METHYLBUTYRATE; 3-METHYLBUTYRIC ACID; ACETIC ACID, ISOPROPYL-; AI3-2460.0
43.0
87.069.036.0 53.0 102.075.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 1100
5000
m/z-->
Abundance#6855: BUTANOIC ACID, 3-METHYL-; 3-METHYLBUTANOIC ACID; .BETA.-METHYLBUTYRIC ACID; 3-METHYL-N-BUTYRIC ACID; 3-METHYLBUTYRATE; 3-METHYLBUTYRIC ACID; ACETIC ACID, ISOPROPYL-; AI3-2460.0
43.0
27.074.0 87.0
15.0 53.037.0 100.068.0
9.40 9.60 9.80 10.00
m/z 60.00 100.00%
9.40 9.60 9.80 10.00
m/z 43.10 52.78%
9.40 9.60 9.80 10.00
m/z 41.10 33.26%
9.40 9.60 9.80 10.00
m/z 45.00 25.63%
9.40 9.60 9.80 10.00
m/z 87.00 20.10%
VOLATILES CACAO.M Wed May 23 14:48:09 2012 Page: 11
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 11 at 9.835 min Area: 16359180 Area % 1.25
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ISOPENTYL ACETATE; ESSIGSAEUREIS... 359100 000000-00-0 80 2 1-BUTANOL, 3-METHYL-, ACETATE; 3... 19393 000123-92-2 80 3 1-BUTANOL, 3-METHYL-, ACETATE; 3... 19400 000123-92-2 80
C:\Database\Flavor2.L 1 Isoamyl acetate 366 000123-92-2 80 2 2-Methylbutylacetate 121 000624-41-9 36 3 Isoamyl isovalerate 369 000659-70-1 9
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance Scan 2143 (9.835 min): VOLATILESCACAO23512.D\data.ms43.1
70.155.1
87.029.115.1 97.0 115.062.0 77.9
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance #359100: ISOPENTYL ACETATE; ESSIGSAEUREISOPENTYLESTER43.0
70.055.0
87.031.0 115.062.0 97.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#19393: 1-BUTANOL, 3-METHYL-, ACETATE; 3-METHYLBUTYL ACETATE; ISOPENTYL ACETATE; .BETA.-METHYL BUTYL ACETATE; 2-METHYLBUTYL ETHANOATE; 3-METHYL BUTYL ACETATE; 3-METHYL BUTYL ESTER43.0
70.055.0
87.0115.097.062.036.0 131.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#19400: 1-BUTANOL, 3-METHYL-, ACETATE; 3-METHYLBUTYL ACETATE; ISOPENTYL ACETATE; .BETA.-METHYL BUTYL ACETATE; 2-METHYLBUTYL ETHANOATE; 3-METHYL BUTYL ACETATE; 3-METHYL BUTYL ESTER43.0
70.055.0
87.0115.0
9.60 9.80 10.00 10.20
m/z 43.10 100.00%
9.60 9.80 10.00 10.20
m/z 70.10 59.28%
9.60 9.80 10.00 10.20
m/z 55.10 46.31%
9.60 9.80 10.00 10.20
m/z 41.10 20.18%
9.60 9.80 10.00 10.20
m/z 87.00 16.21%
VOLATILES CACAO.M Wed May 23 14:48:09 2012 Page: 12
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 12 at 10.117 min Area: 7763374 Area % 0.59
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-HEPTANONE; HEPTAN-2-ONE; 1-MET... 11414 000110-43-0 93 2 2-HEPTANONE; HEPTAN-2-ONE; 1-MET... 11188 000110-43-0 87 3 2-HEPTANONE; HEPTAN-2-ONE; 1-MET... 11187 000110-43-0 87
C:\Database\Flavor2.L 1 xxx 259 000000-00-0 53 2 2-Octanone 240 000111-13-7 33 3 Isobutyraldehyde 394 000078-84-2 9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance Scan 2205 (10.117 min): VOLATILESCACAO23512.D\data.ms43.1
58.1
71.127.1 104.0 114.196.085.078.018.0 51.037.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance#11414: 2-HEPTANONE; HEPTAN-2-ONE; 1-METHYLHEXANAL; 2-HEPTAN0NE; 2-HEPTANON; 2-HEPTANONE (NATURAL); 2-KETOHEPTANE; AI3-01230; AMYL METHYL KETONE; AMYL-METHYL-CETONE; AMYL-METHYL-C43.0
58.0
71.0 114.099.085.051.034.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance#11188: 2-HEPTANONE; HEPTAN-2-ONE; 1-METHYLHEXANAL; 2-HEPTAN0NE; 2-HEPTANON; 2-HEPTANONE (NATURAL); 2-KETOHEPTANE; AI3-01230; AMYL METHYL KETONE; AMYL-METHYL-CETONE; AMYL-METHYL-C43.0
58.0
71.027.0 114.099.085.051.034.0 92.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance#11187: 2-HEPTANONE; HEPTAN-2-ONE; 1-METHYLHEXANAL; 2-HEPTAN0NE; 2-HEPTANON; 2-HEPTANONE (NATURAL); 2-KETOHEPTANE; AI3-01230; AMYL METHYL KETONE; AMYL-METHYL-CETONE; AMYL-METHYL-C43.0
58.0
27.0 71.015.0 114.099.085.051.0 78.0
9.80 10.00 10.20 10.40
m/z 43.10 100.00%
9.80 10.00 10.20 10.40
m/z 58.10 65.92%
9.80 10.00 10.20 10.40
m/z 71.10 17.78%
9.80 10.00 10.20 10.40
m/z 59.10 14.02%
9.80 10.00 10.20 10.40
m/z 41.10 13.33%
VOLATILES CACAO.M Wed May 23 14:48:10 2012 Page: 13
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 13 at 10.358 min Area: 9953703 Area % 0.76
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-HEPTANOL; HEPTAN-2-OL; 1-METHY... 12487 000543-49-7 83 2 2-HEPTANOL; HEPTAN-2-OL; 1-METHY... 12488 000543-49-7 83 3 2-HEPTANOL; HEPTAN-2-OL; 1-METHY... 386943 000543-49-7 83
C:\Database\Flavor2.L 1 2-Heptanol 180 000543-49-7 90 2 2-Pentanol 178 006032-29-7 40 3 Isopropyl alcohol 35 000067-63-0 33
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance Scan 2258 (10.358 min): VOLATILESCACAO23512.D\data.ms45.1
55.1 83.170.129.1 39.1 101.118.0 115.077.062.9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance #180: 2-Heptanol45.1
55.1 83.170.129.1 98.139.0 115.177.163.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance#12488: 2-HEPTANOL; HEPTAN-2-OL; 1-METHYLHEXANOL; 2-HEPTANOL (NATURAL); 2-HEPTYL ALCOHOL; 2-HYDROXYHEPTANE; AI3-11263; AMYL METHYL CARBINOL; BRN 1719088; CH3(CH2)4CHOHCH3; EINECS 45.0
55.027.0 83.039.0 70.0 98.019.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 1200
5000
m/z-->
Abundance#386943: 2-HEPTANOL; HEPTAN-2-OL; 1-METHYLHEXANOL; 2-HEPTANOL (NATURAL); 2-HEPTYL ALCOHOL; 2-HYDROXYHEPTANE; AI3-11263; AMYL METHYL CARBINOL; BRN 1719088; CH3(CH2)4CHOHCH3; EINECS45.0
55.0 83.027.0 70.039.0 98.0
10.00 10.20 10.40 10.60
m/z 45.10 100.00%
10.00 10.20 10.40 10.60
m/z 55.10 20.03%
10.00 10.20 10.40 10.60
m/z 43.10 20.00%
10.00 10.20 10.40 10.60
m/z 41.10 13.62%
10.00 10.20 10.40 10.60
m/z 83.10 11.56%
VOLATILES CACAO.M Wed May 23 14:48:10 2012 Page: 14
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Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 14 at 10.581 min Area: 11162379 Area % 0.85
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 PYRAZINE, 2,5-DIMETHYL-; 2,5-DIM... 8315 000123-32-0 81 2 PYRAZINE, 2,5-DIMETHYL-; 2,5-DIM... 8316 000123-32-0 76 3 2,5-DIMETHYLPYRAZINE; PYRAZINE, ... 356459 000000-00-0 68
C:\Database\Flavor2.L 1 gamma-Butyrolactone 160 000096-48-0 9 2 Benzyl propionate 362 000122-63-4 2 3 p-Methylphenyl acetate 242 000140-39-6 2
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance Scan 2307 (10.581 min): VOLATILESCACAO23512.D\data.ms108.142.1
28.1 95.086.056.0 67.018.0 76.0 132.9
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#8315: PYRAZINE, 2,5-DIMETHYL-; 2,5-DIMETHYLPYRAZINE; 2, 5-DIMETHYLPYRAZINE; 2,5-DIMETHYL PYRAZINE; 2,5-DIMETHYL-1,4-DIAZINE; 2,5-DIMETHYLPARADIAZINE; 2,5-DIMETHYLPIAZINE; 2,5-DIM42.0
108.0
81.027.0 52.0 66.0 101.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#8316: PYRAZINE, 2,5-DIMETHYL-; 2,5-DIMETHYLPYRAZINE; 2, 5-DIMETHYLPYRAZINE; 2,5-DIMETHYL PYRAZINE; 2,5-DIMETHYL-1,4-DIAZINE; 2,5-DIMETHYLPARADIAZINE; 2,5-DIMETHYLPIAZINE; 2,5-DIM42.0
108.0
80.027.0 52.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance #356459: 2,5-DIMETHYLPYRAZINE; PYRAZINE, 2,5-DIMETHYL108.042.0
81.052.0 66.0 93.029.0
10.20 10.40 10.60 10.80 11.00
m/z 108.10 100.00%
10.20 10.40 10.60 10.80 11.00
m/z 42.10 95.60%
10.20 10.40 10.60 10.80 11.00
m/z 39.10 38.92%
10.20 10.40 10.60 10.80 11.00
m/z 40.10 29.08%
10.20 10.40 10.60 10.80 11.00
m/z 41.10 24.19%
VOLATILES CACAO.M Wed May 23 14:48:10 2012 Page: 15
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 15 at 10.836 min Area: 1467497 Area % 0.11
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 CYCLOPENTANECARBOXYLIC ACID, ETH... 25874 016523-06-1 43 2 1H-1,2,4-TRIAZOLE; 1,2,4-1H-TRIA... 930 000288-88-0 38 3 IMIDAZOLE-2-D1 859 053716-56-6 38
C:\Database\Flavor2.L 1 Geraniol 283 000106-24-1 4 2 4-Hexene-3-one 113 002497-21-4 4 3 Hexyl-trans-2-butenoate 154 019089-92-0 2
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance Scan 2363 (10.836 min): VOLATILESCACAO23512.D\data.ms69.0
41.197.0 108.060.028.018.0 84.051.0 132.9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#25874: CYCLOPENTANECARBOXYLIC ACID, ETHENYL ESTER; VINYL CYCLOPENTANECARBOXYLATE; CYCLOPENTANECARBOXYLIC ACID, VINYL ESTER69.0
41.0
97.028.0 55.0 81.0 140.0127.0114.0105.089.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#930: 1H-1,2,4-TRIAZOLE; 1,2,4-1H-TRIAZOLE; 1,2,4-TRIAZOLE; 1H-1,2,4-TRIAZOL; 4H-1,2, 4-TRIAZOLE; 4H-1,2,4-TRIAZOLE; 4H-1,2,4-TRIAZOLE (VAN); AI3-51031; AIDS-023082; CGA-71019; EI69.0
42.0
28.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance #859: IMIDAZOLE-2-D169.0
41.0
29.014.0
10.60 10.80 11.00 11.20
m/z 69.00 100.00%
10.60 10.80 11.00 11.20
m/z 41.10 44.80%
10.60 10.80 11.00 11.20
m/z 43.00 26.88%
10.60 10.80 11.00 11.20
m/z 39.00 26.34%
10.60 10.80 11.00 11.20
m/z 97.00 23.30%
VOLATILES CACAO.M Wed May 23 14:48:11 2012 Page: 16
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 16 at 10.982 min Area: 8008353 Area % 0.61
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ACETIC ACID ETHYL ESTER; ACETIC ... 3509 000141-78-6 50 2 1,3,5-TRIOXANE, 2,4,6-TRIMETHYL-... 20356 000123-63-7 43 3 1,3,5-TRIOXANE, 2,4,6-TRIMETHYL-... 20354 000123-63-7 43
C:\Database\Flavor2.L 1 2-Heptanol 180 000543-49-7 9 2 Isopropyl formate 8 000625-55-8 5 3 Methyl ethyl ketone 257 000079-93-3 4
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance Scan 2395 (10.982 min): VOLATILESCACAO23512.D\data.ms43.1
88.1
29.1 55.1 72.115.1 117.0106.097.079.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#3509: ACETIC ACID ETHYL ESTER; ACETIC ACID, ETHYL ESTER; ETHYL ACETATE; 1-ACETOXYETHANE; ACETATE D'ETHYLE [FRENCH]; ACETATO DE ETILO [SPANISH]; ACETIC ACID, ETHYL ESTE; ACETIC AC43.0
73.0 88.060.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#20356: 1,3,5-TRIOXANE, 2,4,6-TRIMETHYL-; 2,4,6-TRIMETHYL-1,3,5-TRIOXANE; 1,3, 5-TRIOXANE, 2,4,6-TRIMETHYL-; 1,3,5-TRIMETHYL-2,4,6-TRIOXANE; 2, 4,6-TRIMETHYL-1,3,5-TRIOXAAN; 2,4, 45.0
29.0 89.0 117.0 131.019.0 73.036.0 55.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#20354: 1,3,5-TRIOXANE, 2,4,6-TRIMETHYL-; 2,4,6-TRIMETHYL-1,3,5-TRIOXANE; 1,3, 5-TRIOXANE, 2,4,6-TRIMETHYL-; 1,3,5-TRIMETHYL-2,4,6-TRIOXANE; 2, 4,6-TRIMETHYL-1,3,5-TRIOXAAN; 2,4, 45.0
29.0 89.0 117.0 131.073.036.0 57.0 103.0
10.60 10.80 11.00 11.20 11.40
m/z 43.10 100.00%
10.60 10.80 11.00 11.20 11.40
m/z 45.10 60.17%
10.60 10.80 11.00 11.20 11.40
m/z 88.10 29.73%
10.60 10.80 11.00 11.20 11.40
m/z 89.00 10.59%
10.60 10.80 11.00 11.20 11.40
m/z 87.00 6.53%
VOLATILES CACAO.M Wed May 23 14:48:11 2012 Page: 17
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 17 at 11.113 min Area: 10373235 Area % 0.79
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 1,3,5-TRIOXANE, 2,4,6-TRIMETHYL-... 20356 000123-63-7 43 2 ETHANOL, 2-[2-(2-BUTOXYETHOXY)ET... 90678 000143-22-6 38 3 ETHANOL, 2-[2-(2-BUTOXYETHOXY)ET... 392469 000143-22-6 38
C:\Database\Flavor2.L 1 Isopropyl formate 8 000625-55-8 5 2 Ethylacetoacetate 353 000141-97-9 4 3 Methyl ethyl ketone 257 000079-93-3 4
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance Scan 2424 (11.113 min): VOLATILESCACAO23512.D\data.ms43.1
88.155.129.1 72.1 97.015.1 112.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance#20356: 1,3,5-TRIOXANE, 2,4,6-TRIMETHYL-; 2,4,6-TRIMETHYL-1,3,5-TRIOXANE; 1,3, 5-TRIOXANE, 2,4,6-TRIMETHYL-; 1,3,5-TRIMETHYL-2,4,6-TRIOXANE; 2, 4,6-TRIMETHYL-1,3,5-TRIOXAAN; 2,4, 45.0
29.0 89.0 117.0 131.019.0 73.055.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance#90678: ETHANOL, 2-[2-(2-BUTOXYETHOXY)ETHOXY]-; 2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL; 2-(2-(2-BUTOXYETHOXY)ETHOXY)ETHANOL; 2-[2-(2-BUTOXY-ETHOXY)-ETHOXY]-ETHANOL; 2-{2'-(2"-BUTOXYE45.0
57.0
29.0 89.075.0 100.0 119.0 131.0 144.0 163.066.0 176.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance#392469: ETHANOL, 2-[2-(2-BUTOXYETHOXY)ETHOXY]-; 2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL; 2-(2-(2-BUTOXYETHOXY)ETHOXY)ETHANOL; 2-[2-(2-BUTOXY-ETHOXY)-ETHOXY]-ETHANOL; 2-{2'-(2"-BUTOXY45.0
57.0
29.0 89.075.0 100.0 119.0 131.0 144.0 163.066.0 176.0
10.80 11.00 11.20 11.40
m/z 43.10 100.00%
10.80 11.00 11.20 11.40
m/z 45.10 66.58%
10.80 11.00 11.20 11.40
m/z 88.10 29.88%
10.80 11.00 11.20 11.40
m/z 55.10 9.78%
10.80 11.00 11.20 11.40
m/z 89.00 9.62%
VOLATILES CACAO.M Wed May 23 14:48:11 2012 Page: 18
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 18 at 11.505 min Area: 507466 Area % 0.04
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 HEPTAN-2-OL 12580 000543-49-7 27 2 2-HEXANOL; HEXAN-2-OL; 2-HEXANO;... 7150 000626-93-7 27 3 2-BUTANONE, 3-HYDROXY-; 3-HYDROX... 3537 000513-86-0 27
C:\Database\Flavor2.L 1 2-Octanol 355 000123-96-6 32 2 Menthone 214 014073-97-3 16 3 2-Heptanol 180 000543-49-7 9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance Scan 2510 (11.505 min): VOLATILESCACAO23512.D\data.ms45.0
95.0112.0
18.0 29.0 69.056.0 84.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance #355: 2-Octanol45.1
97.184.157.1 69.129.1 115.1 129.0 207.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#7150: 2-HEXANOL; HEXAN-2-OL; 2-HEXANO; 2-HYDROXYHEXANE; BRN 1718996; EINECS 210-971-4; HEXANOL-(2); N-BUTYLMETHYLCARBINOL; N-C4H9CH(OH)CH3; N-HEXAN-2-OL; NSC 3706; SEC-HEXYL ALCO45.0
69.027.056.0 87.0 100.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#3537: 2-BUTANONE, 3-HYDROXY-; 3-HYDROXYBUTAN-2-ONE; (+/-)-3-HYDROXYBUTAN-2-ONE; (+/-)-ACETOIN; (R)-2-ACETOIN; (R)-3-HYDROXY-2-BUTANONE; (R)-3-HYDROXYBUTAN-2-ONE; (R)-ACETOIN; (R)45.0
15.027.0 88.073.059.0
11.20 11.40 11.60 11.80
m/z 45.00 100.00%
11.20 11.40 11.60 11.80
m/z 43.00 99.14%
11.20 11.40 11.60 11.80
m/z 95.00 67.09%
11.20 11.40 11.60 11.80
m/z 112.00 54.23%
11.20 11.40 11.60 11.80
m/z 41.00 34.36%
VOLATILES CACAO.M Wed May 23 14:48:12 2012 Page: 19
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 19 at 11.591 min Area: 28057216 Area % 2.14
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 BENZALDEHYDE; AI3-09931; ALMOND ... 7960 000100-52-7 95 2 BENZALDEHYDE; AI3-09931; ALMOND ... 7965 000100-52-7 95 3 BENZALDEHYDE; AI3-09931; ALMOND ... 7966 000100-52-7 94
C:\Database\Flavor2.L 1 Benzaldehyde 359 000100-52-7 96 2 3-Acetylpyridine 125 000350-03-8 17 3 3-(Methylthio)-1-propanol 122 000505-10-2 4
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance Scan 2529 (11.591 min): VOLATILESCACAO23512.D\data.ms106.077.1
51.1
39.0 63.027.1 192.9 208.989.0 134.9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance #359: Benzaldehyde105.077.1
51.1
39.1 63.1 88.9 207.1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#7965: BENZALDEHYDE; AI3-09931; ALMOND ARTIFICIAL ESSENTIAL OIL; ARTIFICAL ESSENTIAL OIL OF ALMOND; ARTIFICIAL ALMOND OIL; ARTIFICIAL BITTER ALMOND OIL; ARTIFICIAL ESSENTIAL OIL O106.077.0
51.0
39.027.0 63.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#7966: BENZALDEHYDE; AI3-09931; ALMOND ARTIFICIAL ESSENTIAL OIL; ARTIFICAL ESSENTIAL OIL OF ALMOND; ARTIFICIAL ALMOND OIL; ARTIFICIAL BITTER ALMOND OIL; ARTIFICIAL ESSENTIAL OIL O105.077.0
51.0
11.20 11.40 11.60 11.80 12.00
m/z 106.00 100.00%
11.20 11.40 11.60 11.80 12.00
m/z 77.10 99.45%
11.20 11.40 11.60 11.80 12.00
m/z 105.00 98.90%
11.20 11.40 11.60 11.80 12.00
m/z 51.10 39.21%
11.20 11.40 11.60 11.80 12.00
m/z 50.00 22.52%
VOLATILES CACAO.M Wed May 23 14:48:12 2012 Page: 20
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 20 at 11.959 min Area: 404951 Area % 0.03
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-OXOPENTANEDIOIC ACID; 2-OXO-PE... 359775 000000-00-0 50 2 2,3-DIHYDRO-3,5-DIHYDROXY-6-METH... 28822 028564-83-2 47 3 1,3-DIOXANE, 2,4-DIMETHYL-; 2,4-... 12257 000766-20-1 45
C:\Database\Flavor2.L 1 2-Heptanol 180 000543-49-7 4 2 Diethyl succinate 263 000123-25-1 2 3 2-Pentanol 178 006032-29-7 2
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance Scan 2610 (11.959 min): VOLATILESCACAO23512.D\data.ms43.0 101.0
55.0 73.0
144.029.018.0
113.985.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance #359775: 2-OXOPENTANEDIOIC ACID; 2-OXO-PENTANEDIOIC ACID101.0
45.029.0 55.0
73.0
83.0 129.037.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance #28822: 2,3-DIHYDRO-3,5-DIHYDROXY-6-METHYL-4H-PYRAN-4-ONE43.0
101.0 144.073.055.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#12257: 1,3-DIOXANE, 2,4-DIMETHYL-; 2,4-DIMETHYL-1,3-DIOXANE; 2,4-DIMETHYL-M-DIOXANE; BRN 0102845; EINECS 212-162-1; M-DIOXANE, 2,4-DIMETHYL-; M-DIOXANE, 2,4-DIMETHYL- (8CI); NSC 55.043.0
101.0
72.0 115.0
11.60 11.80 12.00 12.20
m/z 43.00 100.00%
11.60 11.80 12.00 12.20
m/z 45.00 81.29%
11.60 11.80 12.00 12.20
m/z 101.00 79.07%
11.60 11.80 12.00 12.20
m/z 55.00 60.60%
11.60 11.80 12.00 12.20
m/z 73.00 58.56%
VOLATILES CACAO.M Wed May 23 14:48:13 2012 Page: 21
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 21 at 12.069 min Area: 1964441 Area % 0.15
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 BENZONITRILE; AI3-24184; AIDS-04... 389417 000100-47-0 50 2 BENZONITRILE; AI3-24184; AIDS-04... 7397 000100-47-0 50 3 BENZONITRILE; AI3-24184; AIDS-04... 7404 000100-47-0 50
C:\Database\Flavor2.L 1 Pyruvic acid; 2-oxopropanoic acid 393 000127-17-3 2 2 Ethyl acetate 92 000141-78-6 2
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
5000
m/z-->
Abundance Scan 2634 (12.069 min): VOLATILESCACAO23512.D\data.ms103.0
43.1
76.0207.055.018.0 29.0 222.987.0 190.9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
5000
m/z-->
Abundance#389417: BENZONITRILE; AI3-24184; AIDS-045566; BENZENE, CYANO-; BENZENECARBONITRILE; BENZENENITRILE; BENZOIC ACID NITRILE; BENZONITRIL; BENZONITRILE [UN2224] [POISON]; CCRIS 3184;103.0
76.050.039.0 63.027.0 88.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
5000
m/z-->
Abundance#7397: BENZONITRILE; AI3-24184; AIDS-045566; BENZENE, CYANO-; BENZENECARBONITRILE; BENZENENITRILE; BENZOIC ACID NITRILE; BENZONITRIL; BENZONITRILE [UN2224] [POISON]; CCRIS 3184; C103.0
76.050.039.0 63.027.0 88.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
5000
m/z-->
Abundance#7404: BENZONITRILE; AI3-24184; AIDS-045566; BENZENE, CYANO-; BENZENECARBONITRILE; BENZENENITRILE; BENZOIC ACID NITRILE; BENZONITRIL; BENZONITRILE [UN2224] [POISON]; CCRIS 3184; C103.0
76.050.0
39.0 63.0
11.80 12.00 12.20 12.40
m/z 103.00 100.00%
11.80 12.00 12.20 12.40
m/z 43.10 63.55%
11.80 12.00 12.20 12.40
m/z 45.00 39.98%
11.80 12.00 12.20 12.40
m/z 76.00 34.11%
11.80 12.00 12.20 12.40
m/z 207.00 22.43%
VOLATILES CACAO.M Wed May 23 14:48:13 2012 Page: 22
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 22 at 12.219 min Area: 1582934 Area % 0.12
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ETHANE, 1,1,1-TRIETHOXY-; 1,1, 1... 44992 000078-39-7 38 2 1,4:3, 6-DIANHYDRO-D-GLUCITOL DI... 124027 000087-33-2 27 3 2,4-HEXADIENE, 2,5-DIMETHYL-; 2,... 9211 000764-13-6 25
C:\Database\Flavor2.L 1 2-Furyl-methylketone; 2-acetylfuran 44 001192-62-7 9 2 Hexyl acetate 299 000142-92-7 9 3 n-Propyl acetate 227 000109-60-4 9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance Scan 2667 (12.219 min): VOLATILESCACAO23512.D\data.ms43.0
95.067.060.0
110.081.027.118.0 53.0 103.074.0 116.9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#44992: ETHANE, 1,1,1-TRIETHOXY-; 1,1, 1-TRIETHOXYETHANE; 1,1,1-TRIETHOXYETHANE; AI3-23843; EINECS 201-112-4; ETHANE, 1,1,1-TRIETHOXY; ETHANE,1,1,1-TRIETHOXY ORTHOACETIC ACID,TRIE43.0
60.0
116.089.070.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#124027: 1,4:3, 6-DIANHYDRO-D-GLUCITOL DINITRATE; 1,4:3,6-DIANHYDRO-D-GLUCITOL DINITRATE; 1,4:3,6-DIANHYDROSORBITOL 2, 5-DINITRATE; 1,4:3,6-DIANHYDROSORBITOL 2,5-DINITRATE; AIDS-143.0
61.0 85.073.0103.0
131.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 1350
5000
m/z-->
Abundance#9211: 2,4-HEXADIENE, 2,5-DIMETHYL-; 2,5-DIMETHYLHEXA-2,4-DIENE; (CH3)2C=CHCH=C(CH3)2; 1,3-BUTADIENE, 1,1,4,4-TETRAMETHYL-,; 2, 5-DIMETHYLHEXA-2,4-DIENE; 2,4-HEXADIENE, 2, 5-DIMET95.0
67.0110.0
41.0 55.0
81.074.0 88.0
11.80 12.00 12.20 12.40 12.60
m/z 43.00 100.00%
11.80 12.00 12.20 12.40 12.60
m/z 95.00 63.44%
11.80 12.00 12.20 12.40 12.60
m/z 45.00 63.40%
11.80 12.00 12.20 12.40 12.60
m/z 41.10 56.85%
11.80 12.00 12.20 12.40 12.60
m/z 67.00 45.50%
VOLATILES CACAO.M Wed May 23 14:48:14 2012 Page: 23
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 23 at 12.328 min Area: 6739768 Area % 0.52
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 CYCLOTETRASILOXANE, OCTAMETHYL-;... 185110 000556-67-2 87 2 CYCLOTETRASILOXANE, OCTAMETHYL-;... 185108 000556-67-2 81 3 2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5... 359504 000556-67-2 76
C:\Database\Flavor2.L No hits were retrieved.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
5000
m/z-->
Abundance Scan 2691 (12.328 min): VOLATILESCACAO23512.D\data.ms281.0
43.173.058.1 121.1 265.0193.0 248.988.027.1 103.0 176.9146.9 207.9
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
5000
m/z-->
Abundance#185110: CYCLOTETRASILOXANE, OCTAMETHYL-; 2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE; 2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE #; 1,1281.0
73.0 193.0 265.0249.0133.0 177.045.0 221.0 296.0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
5000
m/z-->
Abundance#185108: CYCLOTETRASILOXANE, OCTAMETHYL-; 2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE; 2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE #; 1,1281.0
133.0 265.0249.0193.073.0 177.045.0 103.028.0 208.0118.0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
5000
m/z-->
Abundance#359504: 2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE; 2,2,4,4,6,6,8,8-OCTAMETHYL-[1,3,5,7,2,4,6,8]TETRAOXATETRASILOCANE281.0
133.0 265.0249.0193.073.0 177.045.0 103.028.0 208.0118.0
12.00 12.20 12.40 12.60
m/z 281.00 100.00%
12.00 12.20 12.40 12.60
m/z 282.00 28.26%
12.00 12.20 12.40 12.60
m/z 43.10 25.43%
12.00 12.20 12.40 12.60
m/z 283.00 17.62%
12.00 12.20 12.40 12.60
m/z 73.00 13.58%
VOLATILES CACAO.M Wed May 23 14:48:14 2012 Page: 24
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 24 at 12.392 min Area: 15386127 Area % 1.18
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 PYRAZINE, TRIMETHYL-; 2,3,5-TRIM... 380873 014667-55-1 93 2 PYRAZINE, TRIMETHYL-; 2,3,5-TRIM... 14482 014667-55-1 90 3 PYRAZINE, TRIMETHYL-; 2,3,5-TRIM... 14483 014667-55-1 90
C:\Database\Flavor2.L 1 2,3,5-Trimethylpyrazine 172 014667-55-1 90 2 p-Methylanisole 231 000104-93-8 5
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
5000
m/z-->
Abundance Scan 2705 (12.392 min): VOLATILESCACAO23512.D\data.ms122.142.1
81.1281.027.1 60.0 107.0 264.9192.9 248.9140.0 176.9
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
5000
m/z-->
Abundance#380873: PYRAZINE, TRIMETHYL-; 2,3,5-TRIMETHYLPYRAZINE; 2,3,5 TRIMETHYL PYRAZINE; 2,3,5-TRIMETHYL PYRAZINE; 2,3,5-TRIMETHYL PYRAZINE (NATURAL); 2,3,6-TRIMETHYLPYRAZINE; AI3-34442;42.0
122.0
81.027.066.0 107.0
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
5000
m/z-->
Abundance#14482: PYRAZINE, TRIMETHYL-; 2,3,5-TRIMETHYLPYRAZINE; 2,3,5 TRIMETHYL PYRAZINE; 2,3,5-TRIMETHYL PYRAZINE; 2,3,5-TRIMETHYL PYRAZINE (NATURAL); 2,3,6-TRIMETHYLPYRAZINE; AI3-34442; 42.0
122.0
81.066.0 107.0
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
5000
m/z-->
Abundance#14483: PYRAZINE, TRIMETHYL-; 2,3,5-TRIMETHYLPYRAZINE; 2,3,5 TRIMETHYL PYRAZINE; 2,3,5-TRIMETHYL PYRAZINE; 2,3,5-TRIMETHYL PYRAZINE (NATURAL); 2,3,6-TRIMETHYLPYRAZINE; AI3-34442; 42.0
122.0
81.027.0107.066.0
12.00 12.20 12.40 12.60 12.80
m/z 122.10 100.00%
12.00 12.20 12.40 12.60 12.80
m/z 42.10 84.11%
12.00 12.20 12.40 12.60 12.80
m/z 39.10 21.56%
12.00 12.20 12.40 12.60 12.80
m/z 81.10 19.86%
12.00 12.20 12.40 12.60 12.80
m/z 40.10 10.93%
VOLATILES CACAO.M Wed May 23 14:48:14 2012 Page: 25
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 25 at 12.651 min Area: 5122124 Area % 0.39
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 PYRAZINE, 2-ETHENYL-6-METHYL-; 2... 13751 013925-09-2 52 2 2-METHYL-6-VINYL PYRAZINE 13761 000000-00-0 52 3 PYRAZINE, 2-ETHENYL-5-METHYL-; 2... 13750 013925-08-1 49
C:\Database\Flavor2.L No hits were retrieved.
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance Scan 2762 (12.651 min): VOLATILESCACAO23512.D\data.ms120.0
52.043.0 94.0
66.028.0 75.018.0 103.0 159.085.0 132.9 173.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance#13751: PYRAZINE, 2-ETHENYL-6-METHYL-; 2-ETHENYL-6-METHYL PYRAZINE; 2-METHYL-6-VINYLPYRAZINE; 2-VINYL-6-METHYLPYRAZINE; METHYL-2-VINYL-6-PYRAZINE; PYRAZINE, 2-METHYL-6-VINYL-120.0
52.0
39.0 94.027.0 66.0 79.0 105.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance #13761: 2-METHYL-6-VINYL PYRAZINE120.0
52.0
39.0 94.027.0 66.0 79.0 105.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
5000
m/z-->
Abundance#13750: PYRAZINE, 2-ETHENYL-5-METHYL-; 2-ETHENYL-5-METHYL PYRAZINE; 2-ETHENYL-5-METHYLPYRAZINE; 2-METHYL-5-VINYL PYRAZINE; 2-METHYL-5-VINYLPYRAZINE; METHYL-2-VINYL-5-PYRAZINE; PYR120.0
52.0
39.079.0 93.027.0 66.0 105.0
12.40 12.60 12.80 13.00
m/z 120.00 100.00%
12.40 12.60 12.80 13.00
m/z 52.00 51.58%
12.40 12.60 12.80 13.00
m/z 43.00 39.29%
12.40 12.60 12.80 13.00
m/z 119.00 32.26%
12.40 12.60 12.80 13.00
m/z 94.00 31.72%
VOLATILES CACAO.M Wed May 23 14:48:15 2012 Page: 26
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 26 at 12.906 min Area: 2709113 Area % 0.21
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 1,1-D2-2-(D3-METHYL)-4-METHYL-1-... 5554 040316-94-7 50 2 1,2,3-PROPANETRIOL; GLYCEROL; 1,... 389143 000056-81-5 50 3 1,2,3-PROPANETRIOL; GLYCEROL; 1,... 4155 000056-81-5 50
C:\Database\Flavor2.L 1 Hexyl acetate 299 000142-92-7 4 2 n-Butyl acetate 335 000123-86-4 2 3 n-Propyl acetate 227 000109-60-4 1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance Scan 2818 (12.906 min): VOLATILESCACAO23512.D\data.ms61.043.1
31.1 112.069.018.0 83.0 102.953.0 93.0 132.9 145.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance #5554: 1,1-D2-2-(D3-METHYL)-4-METHYL-1-PENTENE61.0
43.0
75.027.0 103.088.051.015.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#389143: 1,2,3-PROPANETRIOL; GLYCEROL; 1,2, 3-TRIHYDROXYPROPANE; 1,2,3-PROPANETRIO; 1,2,3-TRIHYDROXYPROPANE; 1,2,3-TRIHYDROXYPROPANOL; 90 TECHNICAL GLYCERIN; 90 TECHNICAL GLYCERIN61.043.0
31.0
74.0 93.053.0 82.023.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#4155: 1,2,3-PROPANETRIOL; GLYCEROL; 1,2, 3-TRIHYDROXYPROPANE; 1,2,3-PROPANETRIO; 1,2,3-TRIHYDROXYPROPANE; 1,2,3-TRIHYDROXYPROPANOL; 90 TECHNICAL GLYCERIN; 90 TECHNICAL GLYCERINE;61.043.0
31.0
18.0
74.053.0 88.0
12.60 12.80 13.00 13.20
m/z 61.00 100.00%
12.60 12.80 13.00 13.20
m/z 43.10 95.37%
12.60 12.80 13.00 13.20
m/z 44.00 50.08%
12.60 12.80 13.00 13.20
m/z 45.00 34.10%
12.60 12.80 13.00 13.20
m/z 31.10 25.33%
VOLATILES CACAO.M Wed May 23 14:48:15 2012 Page: 27
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 27 at 13.033 min Area: 4872251 Area % 0.37
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 BENZENEMETHANOL; PHENYLMETHANOL;... 8433 000100-51-6 80 2 BENZENEMETHANOL; PHENYLMETHANOL;... 8438 000100-51-6 80 3 BENZENEMETHANOL; PHENYLMETHANOL;... 8441 000100-51-6 43
C:\Database\Flavor2.L 1 Benzyl alcohol 75 000100-51-6 80 2 Ethyl acetate 92 000141-78-6 1 3 Stearic acid 389 000057-11-4 1
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance Scan 2846 (13.033 min): VOLATILESCACAO23512.D\data.ms61.043.1
79.1108.0
31.191.051.0 71.018.0 117.097.9 132.9
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#8433: BENZENEMETHANOL; PHENYLMETHANOL; (HYDROXYMETHYL)BENZENE; .ALPHA.-HYDROXYTOLUENE; .ALPHA.-TOLUENOL; AI3-01680; AIDS-009274; ALCOHOL BENCILICO [INN-SPANISH]; ALCOHOLUM BENZYL79.0 108.0
51.091.039.0 65.027.0 72.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance#8438: BENZENEMETHANOL; PHENYLMETHANOL; (HYDROXYMETHYL)BENZENE; .ALPHA.-HYDROXYTOLUENE; .ALPHA.-TOLUENOL; AI3-01680; AIDS-009274; ALCOHOL BENCILICO [INN-SPANISH]; ALCOHOLUM BENZYL79.0 108.0
51.028.0 91.039.0 65.018.0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 1400
5000
m/z-->
Abundance #75: Benzyl alcohol79.1 108.1
51.0 91.039.1 65.131.1 125.9
12.80 13.00 13.20 13.40
m/z 61.00 100.00%
12.80 13.00 13.20 13.40
m/z 43.10 77.12%
12.80 13.00 13.20 13.40
m/z 79.10 50.58%
12.80 13.00 13.20 13.40
m/z 44.10 41.96%
12.80 13.00 13.20 13.40
m/z 108.00 37.83%
VOLATILES CACAO.M Wed May 23 14:48:15 2012 Page: 28
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 28 at 13.106 min Area: 6984149 Area % 0.53
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ACETIC ACID, 1-METHYLETHYL ESTER... 6919 000108-21-4 43 2 2-BUTANONE, 4-HYDROXY-3-METHYL-;... 6964 003393-64-4 27 3 2-BUTANONE, 3,4-EPOXY-3-ETHYL-; ... 10916 017257-82-8 27
C:\Database\Flavor2.L 1 Heptane 402 000142-82-5 9 2 Nonyl acetate 5 000143-13-5 9 3 Isoamyl acetate 366 000123-92-2 4
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance Scan 2862 (13.106 min): VOLATILESCACAO23512.D\data.ms43.1
87.061.071.1 98.129.1 53.015.1 115.079.0 107.0 143.0125.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#6919: ACETIC ACID, 1-METHYLETHYL ESTER; ISOPROPYL ACETATE; 1-METHYLETHYL ACETATE; 2-ACETOXYPROPANE; 2-PROPYL ACETATE; ACETATE D'ISOPROPYLE; ACETATE D'ISOPROPYLE [FRENCH]; ACETIC 43.0
61.087.0
27.015.0 101.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#6964: 2-BUTANONE, 4-HYDROXY-3-METHYL-; 3-(HYDROXYMETHYL)-2-BUTANONE; 4-HYDROXY-3-METHYL-2-BUTANONE; 4-HYDROXY-3-METHYLBUTAN-2-ONE; AI3-04080; EINECS 222-238-6; NSC 6207843.0
61.0
31.084.015.0 73.0 102.053.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#10916: 2-BUTANONE, 3,4-EPOXY-3-ETHYL-; ETHANONE, 1-(2-ETHYLOXIRANYL)-; 1-(2-ETHYL-2-OXIRANYL)ETHANONE #; 1-(2-ETHYL-2-OXIRANYL)ETHANONE; 1-(2-ETHYL-2-OXIRANYL)ETHANONE (COMPUTER-43.0
99.057.0 69.0 84.0 113.0
12.80 13.00 13.20 13.40
m/z 43.10 100.00%
12.80 13.00 13.20 13.40
m/z 87.00 30.27%
12.80 13.00 13.20 13.40
m/z 61.00 30.12%
12.80 13.00 13.20 13.40
m/z 56.10 17.18%
12.80 13.00 13.20 13.40
m/z 41.10 14.13%
VOLATILES CACAO.M Wed May 23 14:48:16 2012 Page: 29
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 29 at 13.169 min Area: 17908652 Area % 1.37
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 OXIRANE, PHENYL-; 2-PHENYLOXIRAN... 13812 000096-09-3 90 2 BENZENEACETALDEHYDE; .ALPHA.-TOL... 13790 000122-78-1 90 3 BENZENEACETALDEHYDE; .ALPHA.-TOL... 389931 000122-78-1 87
C:\Database\Flavor2.L 1 Phenylacetaldehyde 162 000122-78-1 87 2 Phenethyl alcohol 318 000060-12-8 9 3 Benzyl formate 356 000104-57-4 1
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance Scan 2876 (13.169 min): VOLATILESCACAO23512.D\data.ms91.1
120.065.139.1 51.129.1 74.018.0 98.058.0 81.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance#13812: OXIRANE, PHENYL-; 2-PHENYLOXIRANE; (1, 2-EPOXYETHYL)BENZENE; (1,2-EPOXYETHYL)BENZENE; (EPOXYETHYL)BENZENE; .ALPHA.,.BETA.-EPOXYSTYRENE; 1,2-EPOXY-1-PHENYLETHANE; 1,2-EPOXY91.0
65.0 120.039.051.029.018.0 74.0 105.084.0 98.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance#13790: BENZENEACETALDEHYDE; .ALPHA.-TOLUALDEHYDE; .ALPHA.-TOLUIC ALDEHYDE; 1-OXO-2-PHENYLETHANE; 2-PHENYL ETHANAL; 2-PHENYLETHANAL; ACETALDEHYDE, PHENYL-; ACETALDEHYDE, PHENYL- (91.0
120.065.039.0 51.0 74.0 102.084.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance#389931: BENZENEACETALDEHYDE; .ALPHA.-TOLUALDEHYDE; .ALPHA.-TOLUIC ALDEHYDE; 1-OXO-2-PHENYLETHANE; 2-PHENYL ETHANAL; 2-PHENYLETHANAL; ACETALDEHYDE, PHENYL-; ACETALDEHYDE, PHENYL- 91.0
65.039.0 120.051.029.0 74.0 105.084.0
12.80 13.00 13.20 13.40
m/z 91.10 100.00%
12.80 13.00 13.20 13.40
m/z 92.10 24.19%
12.80 13.00 13.20 13.40
m/z 120.00 19.58%
12.80 13.00 13.20 13.40
m/z 65.10 18.76%
12.80 13.00 13.20 13.40
m/z 39.10 8.12%
VOLATILES CACAO.M Wed May 23 14:48:16 2012 Page: 30
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 30 at 13.438 min Area: 5552770 Area % 0.42
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2,3-BUTANEDIOL, DIACETATE; 2-(AC... 386300 001114-92-7 72 2 2-(ACETYLOXY)-1-METHYLPROPYL ACE... 56884 001114-92-7 72 3 2,3-BUTANEDIOL, DIACETATE; 2-(AC... 386299 001114-92-7 72
C:\Database\Flavor2.L 1 Methyl ethyl ketone 257 000079-93-3 4 2 Ethylacetoacetate 353 000141-97-9 3 3 Isopropyl acetate 268 000108-21-4 2
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
5000
m/z-->
Abundance Scan 2935 (13.438 min): VOLATILESCACAO23512.D\data.ms43.1
87.072.1 130.061.0 114.029.018.0 53.0 103.0 159.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
5000
m/z-->
Abundance #386300: 2,3-BUTANEDIOL, DIACETATE; 2-(ACETYLOXY)-1-METHYLPROPYL ACETATE43.0
87.072.0 130.027.0 55.0 114.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
5000
m/z-->
Abundance#56884: 2-(ACETYLOXY)-1-METHYLPROPYL ACETATE #; 2,3-BUTANEDIOL, DIACETATE (MOSTLY MESO); 2,3-BUTANEDIOLDIACETATE; 2-(ACETYLOXY)-1-METHYLPROPYL ACETATE; AI3-10549; BUTANE-2,3-DIYL 43.0
87.072.0 130.027.0 55.0 114.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
5000
m/z-->
Abundance #386299: 2,3-BUTANEDIOL, DIACETATE; 2-(ACETYLOXY)-1-METHYLPROPYL ACETATE43.0
87.072.0 130.0117.055.028.0 99.0 159.0
13.20 13.40 13.60 13.80
m/z 43.10 100.00%
13.20 13.40 13.60 13.80
m/z 87.00 28.92%
13.20 13.40 13.60 13.80
m/z 72.10 11.55%
13.20 13.40 13.60 13.80
m/z 45.10 7.84%
13.20 13.40 13.60 13.80
m/z 130.00 6.58%
VOLATILES CACAO.M Wed May 23 14:48:16 2012 Page: 31
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 31 at 13.615 min Area: 29016159 Area % 2.22
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ETHANONE, 1-(1H-PYRROL-2-YL)-; 1... 8680 001072-83-9 91 2 ETHANONE, 1-(1H-PYRROL-2-YL)-; 1... 380849 001072-83-9 91 3 ETHANONE, 1-(1H-PYRROL-2-YL)-; 1... 8674 001072-83-9 87
C:\Database\Flavor2.L 1 Methyl-2-pyrrolyl ketone; 2-acet... 37 001072-83-9 95 2 Phenol 74 000108-95-2 30 3 2-Methylpyrazine 159 000109-08-0 10
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance Scan 2974 (13.615 min): VOLATILESCACAO23512.D\data.ms94.0 109.0
66.143.1
77.1 128.055.128.115.1 144.9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance #37: Methyl-2-pyrrolyl ketone; 2-acetylpyrrole94.0 109.0
66.1
39.153.1 80.0 207.1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#380849: ETHANONE, 1-(1H-PYRROL-2-YL)-; 1-(1H-PYRROL-2-YL)ETHANONE; 1-(1H-PYRROL-2-YL)ETHANONE #; 1-(1H-PYRROL-2-YL)ETHAN-1-ONE; 1-(1H-PYRROL-2-YL)ETHANONE (ACETYLPYRROLE); 1-(1H-94.0 109.0
66.039.0
28.0 53.0 80.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#8674: ETHANONE, 1-(1H-PYRROL-2-YL)-; 1-(1H-PYRROL-2-YL)ETHANONE; 1-(1H-PYRROL-2-YL)ETHANONE #; 1-(1H-PYRROL-2-YL)ETHAN-1-ONE; 1-(1H-PYRROL-2-YL)ETHANONE (ACETYLPYRROLE); 1-(1H-PY94.0 109.0
66.039.0
53.027.0 80.0
13.20 13.40 13.60 13.80 14.00
m/z 94.00 100.00%
13.20 13.40 13.60 13.80 14.00
m/z 109.00 80.25%
13.20 13.40 13.60 13.80 14.00
m/z 66.10 50.90%
13.20 13.40 13.60 13.80 14.00
m/z 43.10 30.12%
13.20 13.40 13.60 13.80 14.00
m/z 105.00 20.87%
VOLATILES CACAO.M Wed May 23 14:48:17 2012 Page: 32
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 32 at 13.652 min Area: 12790949 Area % 0.98
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 ETHANONE, 1-(1H-PYRROL-2-YL)-; 1... 8678 001072-83-9 93 2 ETHANONE, 1-(1H-PYRROL-2-YL)-; 1... 8680 001072-83-9 93 3 ETHANONE, 1-(1H-PYRROL-2-YL)-; 1... 380849 001072-83-9 93
C:\Database\Flavor2.L 1 Methyl-2-pyrrolyl ketone; 2-acet... 37 001072-83-9 95 2 Phenol 74 000108-95-2 25 3 2-Methylpyrazine 159 000109-08-0 10
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance Scan 2982 (13.652 min): VOLATILESCACAO23512.D\data.ms94.0 109.0
43.1 66.1
128.055.129.1 80.115.1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance #37: Methyl-2-pyrrolyl ketone; 2-acetylpyrrole94.0 109.0
66.1
39.153.1 80.0 207.1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#8680: ETHANONE, 1-(1H-PYRROL-2-YL)-; 1-(1H-PYRROL-2-YL)ETHANONE; 1-(1H-PYRROL-2-YL)ETHANONE #; 1-(1H-PYRROL-2-YL)ETHAN-1-ONE; 1-(1H-PYRROL-2-YL)ETHANONE (ACETYLPYRROLE); 1-(1H-PY94.0 109.0
66.039.0
53.0 80.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#380849: ETHANONE, 1-(1H-PYRROL-2-YL)-; 1-(1H-PYRROL-2-YL)ETHANONE; 1-(1H-PYRROL-2-YL)ETHANONE #; 1-(1H-PYRROL-2-YL)ETHAN-1-ONE; 1-(1H-PYRROL-2-YL)ETHANONE (ACETYLPYRROLE); 1-(1H-94.0 109.0
66.039.0
28.0 53.0 80.0
13.40 13.60 13.80 14.00
m/z 94.00 100.00%
13.40 13.60 13.80 14.00
m/z 109.00 80.40%
13.40 13.60 13.80 14.00
m/z 43.10 51.12%
13.40 13.60 13.80 14.00
m/z 66.10 50.51%
13.40 13.60 13.80 14.00
m/z 128.00 23.04%
VOLATILES CACAO.M Wed May 23 14:48:17 2012 Page: 33
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 33 at 13.779 min Area: 2699804 Area % 0.21
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 PYRAZINE, 5-ETHYL-2,3-DIMETHYL-;... 22712 015707-34-3 87 2 PYRAZINE, 2-ETHYL-3,5-DIMETHYL-;... 22701 013925-07-0 83 3 PYRAZINE, 2-ETHYL-3,5-DIMETHYL-;... 22702 013925-07-0 81
C:\Database\Flavor2.L 1 p-Anisaldehyde; p-methoxybenzald... 98 000123-11-5 33 2 2,3,5,6-Tetramethylpyrazine 30 001124-11-4 12 3 Thymol 32 000089-83-8 2
10 20 30 40 50 60 70 80 90 100 110 120 130 1400
5000
m/z-->
Abundance Scan 3010 (13.779 min): VOLATILESCACAO23512.D\data.ms135.1
108.042.156.028.0 67.0 121.080.0 94.018.0 128.087.0
10 20 30 40 50 60 70 80 90 100 110 120 130 1400
5000
m/z-->
Abundance#22712: PYRAZINE, 5-ETHYL-2,3-DIMETHYL-; 5-ETHYL-2,3-DIMETHYLPYRAZINE #; 2,3-DIMETHYL-5-ETHYLPYRAZINE; 2,3-DIMETHYL-6-ETHYLPYRAZINE; 2-ETHYL-5,6-DIMETHYLPYRAZINE; 5-ETHYL-2,3-DIME135.0
42.0 54.0108.0
80.061.0 121.094.068.0 87.0 101.0
10 20 30 40 50 60 70 80 90 100 110 120 130 1400
5000
m/z-->
Abundance#22701: PYRAZINE, 2-ETHYL-3,5-DIMETHYL-; 2,6-DIMETHYL-3-ETHYLPYRAZINE; 2-ETHYL-3,5-DIMETHYL PYRAZINE; 2-ETHYL-3,5-DIMETHYLPYRAZINE; 3,5-DIMETHYL-2-ETHYLPYRAZINE; 3-ETHYL-2,6-DIMET135.0
56.039.0
108.067.0 121.080.0 94.049.0
10 20 30 40 50 60 70 80 90 100 110 120 130 1400
5000
m/z-->
Abundance#22702: PYRAZINE, 2-ETHYL-3,5-DIMETHYL-; 2,6-DIMETHYL-3-ETHYLPYRAZINE; 2-ETHYL-3,5-DIMETHYL PYRAZINE; 2-ETHYL-3,5-DIMETHYLPYRAZINE; 3,5-DIMETHYL-2-ETHYLPYRAZINE; 3-ETHYL-2,6-DIMET135.0
42.054.0 108.0
80.0 121.067.0 96.089.0
13.40 13.60 13.80 14.00
m/z 135.10 100.00%
13.40 13.60 13.80 14.00
m/z 136.05 71.79%
13.40 13.60 13.80 14.00
m/z 108.00 28.32%
13.40 13.60 13.80 14.00
m/z 107.00 27.78%
13.40 13.60 13.80 14.00
m/z 42.10 26.75%
VOLATILES CACAO.M Wed May 23 14:48:18 2012 Page: 34
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 34 at 13.929 min Area: 65762415 Area % 5.03
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 PYRAZINE, TETRAMETHYL-; 2,3,5,6-... 22762 001124-11-4 96 2 PYRAZINE, TETRAMETHYL-; 2,3,5,6-... 22718 001124-11-4 94 3 PYRAZINE, TETRAMETHYL-; 2,3,5,6-... 380847 001124-11-4 94
C:\Database\Flavor2.L 1 2,3,5,6-Tetramethylpyrazine 30 001124-11-4 97
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance Scan 3043 (13.929 min): VOLATILESCACAO23512.D\data.ms136.1
54.1
42.1
27.1 95.180.1 121.168.115.1 108.1
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance #30: 2,3,5,6-Tetramethylpyrazine136.1
54.1
42.195.180.1 121.168.0 109.029.1 206.9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#22718: PYRAZINE, TETRAMETHYL-; 2,3,5,6-TETRAMETHYLPYRAZINE; 2,3,5,6 TETRAMETHYL PYRAZINE; 2,3,5,6-TETRAMETHYL PYRAZINE; 2,3,5,6-TETRAMETHYLPYRAZINE (NATURAL); BS FACTOR; EINECS 254.0
136.042.0
27.095.080.0 121.068.0 109.0 150.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
5000
m/z-->
Abundance#380847: PYRAZINE, TETRAMETHYL-; 2,3,5,6-TETRAMETHYLPYRAZINE; 2,3,5,6 TETRAMETHYL PYRAZINE; 2,3,5,6-TETRAMETHYL PYRAZINE; 2,3,5,6-TETRAMETHYLPYRAZINE (NATURAL); BS FACTOR; EINECS 136.054.0
42.0
27.095.0 121.080.066.0 108.0
13.60 13.80 14.00 14.20
m/z 136.10 100.00%
13.60 13.80 14.00 14.20
m/z 54.10 73.07%
13.60 13.80 14.00 14.20
m/z 42.10 34.42%
13.60 13.80 14.00 14.20
m/z 53.10 17.87%
13.60 13.80 14.00 14.20
m/z 39.10 14.27%
VOLATILES CACAO.M Wed May 23 14:48:18 2012 Page: 35
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 35 at 14.125 min Area: 12545128 Area % 0.96
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2-HEPTANOL, 5-METHYL-; 5-METHYL-... 19635 054630-50-1 72 2 2-OCTANOL; OCTAN-2-OL; (1)-OCTAN... 19599 000123-96-6 72 3 2-HEPTANOL, 4-METHYL-; 4-METHYL-... 19633 056298-90-9 64
C:\Database\Flavor2.L 1 2-Heptanol 180 000543-49-7 50 2 2-Octanol 355 000123-96-6 37 3 Isopropyl alcohol 35 000067-63-0 25
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance Scan 3086 (14.125 min): VOLATILESCACAO23512.D\data.ms45.1
69.155.185.129.1 98.1 111.1 129.1121.118.0 77.0 147.9
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance #19635: 2-HEPTANOL, 5-METHYL-; 5-METHYL-2-HEPTANOL; 5-METHYL-3-HEPTANOL45.0
55.069.0 97.084.0 115.0 129.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance#19599: 2-OCTANOL; OCTAN-2-OL; (1)-OCTAN-2-OL; .BETA.-OCTYL ALCOHOL; 1-METHYL-1-HEPTANOL; 1-METHYLHEPTANOL; 1-METHYLHEPTYL ALCOHOL; 2-HYDROXY-N-OCTANE; 2-HYDROXYOCTANE; 2-OCTANOL 45.0
55.029.0 84.069.0 112.097.0 129.0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 1500
5000
m/z-->
Abundance #19633: 2-HEPTANOL, 4-METHYL-; 4-METHYL-2-HEPTANOL45.0
27.0 70.055.084.015.0 97.0 115.037.0 129.0
13.80 14.00 14.20 14.40
m/z 45.10 100.00%
13.80 14.00 14.20 14.40
m/z 69.10 28.10%
13.80 14.00 14.20 14.40
m/z 41.10 25.12%
13.80 14.00 14.20 14.40
m/z 43.10 24.47%
13.80 14.00 14.20 14.40
m/z 55.10 22.37%
VOLATILES CACAO.M Wed May 23 14:48:18 2012 Page: 36
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 36 at 14.216 min Area: 5660717 Area % 0.43
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 2,5-HEXANEDIOL; 2,4-HEXANEDIOL; ... 364757 002935-44-6 53 2 2,5-DIHYDROXYHEPTANE 20486 070444-25-6 50 3 2H-PYRAN-2-METHANOL, TETRAHYDRO-... 12276 000100-72-1 22
C:\Database\Flavor2.L 1 Isobutyl isovalerate 279 000589-59-3 9 2 gamma-Octalactone 216 000104-50-7 9 3 gamma-Decalactone 196 000706-14-9 9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance Scan 3106 (14.216 min): VOLATILESCACAO23512.D\data.ms85.143.1
57.1
70.129.199.1 109.018.0 77.0 124.0115.949.9
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance#364757: 2,5-HEXANEDIOL; 2,4-HEXANEDIOL; 2,5-DIHYDROXYHEXANE; AI3-07556; BRN 1719248; DIISOPROPANOL; EINECS 220-910-3; HEXAN-2,5-DIOL; NSC 369945.0 56.0
85.0
27.067.0
99.038.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance #20486: 2,5-DIHYDROXYHEPTANE43.0 85.056.029.0
67.099.0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 1300
5000
m/z-->
Abundance#12276: 2H-PYRAN-2-METHANOL, TETRAHYDRO-; TETRAHYDROPYRAN-2-YLMETHANOL; TETRAHYDRO-2H-PYRAN-2-YLMETHANOL #; 2-(HYDROXYMETHYL)TETRAHYDROPYRAN; 2-HYDROXYMETHYLTETRAHYDROPYRAN; 2-HYD85.0
41.029.0
57.067.0
18.0 50.0 98.075.0 115.0
13.80 14.00 14.20 14.40 14.60
m/z 85.10 100.00%
13.80 14.00 14.20 14.40 14.60
m/z 43.10 85.15%
13.80 14.00 14.20 14.40 14.60
m/z 57.10 57.14%
13.80 14.00 14.20 14.40 14.60
m/z 56.10 56.59%
13.80 14.00 14.20 14.40 14.60
m/z 55.10 53.99%
VOLATILES CACAO.M Wed May 23 14:48:19 2012 Page: 37
-
Library Search Report - ChemStation Integrator
Unknown Spectrum based on Apex
Data File: C:\msdchem\CORRIDAS\VOLATILES CACAO\METODO1\VOLATILESCACAO23512.DSample : VOLATILESCACAO23512
Peak Number: 37 at 14.434 min Area: 70771174 Area % 5.41
The 3 best hits from each library. Ref\# CAS\# Qual---------------------------------------------------------------------
D:\DATABASE\W8.l 1 BENZENEETHANOL; 2-PHENYLETHANOL;... 14638 000060-12-8 95 2 BENZENEETHANOL; 2-PHENYLETHANOL;... 14634 000060-12-8 95 3 BENZENEETHANOL; 2-PHENYLETHANOL;... 14630 000060-12-8 93
C:\Database\Flavor2.L 1 Phenethyl alcohol 318 000060-12-8 94 2 alpha,alpha-Dimethylp