southern california sea lion blubber (example) · sample: southern ca sea lion blubber instrument:...

SpecLibExample Mass Spectral Library

Southern California Sea Lion Blubber (Example)

Authors: Nathan G. Dodder and Eunha Hoh

Web Reference:

http://OrgMassSpec.github.io

Prepared: 2013−11−23 09:06:00

SpecLibExample version 0.5−11

OrgMassSpecR version 0.4

png version 0.1−6

R version 3.0.2 (2013−09−25)

Name: dichlorodiphenyltrichloroethane (DDT) Elemental Formula: C14H9Cl5

Sample: southern CA sea lion blubber

Instrument: GCxGC−TOF, electron impact, 70 eV

RT (s) (1D): 1452, RT (s) (2D): 0.92

Source: anthropogenic

Class: DDT related

Identification: match to NIST 2008 library

Comment: Isomer unknown.

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Filename: ddt

m/z Identity176212235282

[M−H−5Cl]+[M−4Cl]+[M−CCl3]+[M−2Cl]+

Name: dichlorodiphenyldichloroethylene (DDE) Elemental Formula: C14H8Cl4



RT (s) (1D): 1386, RT (s) (2D): 0.87


Class: DDT related


Comment: Possibly 3 isomers detected; one shown. There were problems deconvoluting the large DDE peak.

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Filename: dde

m/z Identity176211246280316

[M−4Cl]+[M−3Cl]+[M−2Cl]+[M−Cl]+M+

Name: dichlorodiphenyldichloroethane (DDD) isomer 1 Elemental Formula: C14H10Cl4



RT (s) (1D): 1410, RT (s) (2D): 0.91


Class: DDT related



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Filename: ddd1

m/z Identity178235

[M−4Cl]+[M−CHCl2]+

Name: dichlorodiphenyldichloroethane (DDD) isomer 2 Elemental Formula: C14H10Cl4



RT (s) (1D): 1413, RT (s) (2D): 0.93


Class: DDT related



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Filename: ddd2

m/z Identity235 [M−CHCl2]+

Name: 1−chloro−2,2−bis(chlorophenyl)ethene (DDMU) isomer 1 Elemental Formula: C14H9Cl3



RT (s) (1D): 1257, RT (s) (2D): 0.86


Class: DDT related



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7588 176

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m/z

Filename: ddmu1


[M−3Cl]+[M−2Cl]+[M−Cl]+M+

Name: 1−chloro−2,2−bis(chlorophenyl)ethene (DDMU) isomer 2 Elemental Formula: C14H9Cl3



RT (s) (1D): 1326, RT (s) (2D): 0.88


Class: DDT related



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7588

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Filename: ddmu2



Name: bis(chlorophenyl)ethane (DDEt) Elemental Formula: C14H12Cl2



RT (s) (1D): 1218, RT (s) (2D): 0.83


Class: DDT related


Comment: Isomer unknown. Reference: Environ. Sci. Technol., 2003, 37, 488−495, doi:10.1021/es0201451

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Filename: ddet


[M−CH3−2Cl]+[M−2Cl]+[M−CH3]+M+

Name: dichlorobenzophenone (DBP) Elemental Formula: C13H8Cl2O



RT (s) (1D): 1266, RT (s) (2D): 0.88


Class: DDT related


Comment: Isomer unknown. Reference: Environ. Sci. Technol., 2003, 37, 488−495, doi:10.1021/es0201451

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m/z

Filename: dbp

m/z Identity111139215220250254290

[C6H4Cl]+[M−C6H4ClO]+[M−Cl]+PCB interferenceM+PCB interferencePCB interference

Name: tris(chlorophenyl)methane isomer 1 Elemental Formula: C19H13Cl3



RT (s) (1D): 1557, RT (s) (2D): 0.96


Class: DDT related

Identification: manual identification

Comment: Reference: Environ. Sci. Technol. 1995, 29, 2133−2139. At least one 2−chloro ring based on 235/239 ratio.

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m/z

Filename: tcpm1

m/z Identity199235237275311346

[M−C6H4Cl−HCl]+[M−C6H4Cl]+[M−2Cl]+[M−Cl−HCl]+[M−Cl]+M+

Name: tris(chlorophenyl)methane isomer 2 Elemental Formula: C19H13Cl3



RT (s) (1D): 1596, RT (s) (2D): 1.03


Class: DDT related


Comment: Reference: Environ. Sci. Technol. 1995, 29, 2133−2139. Only 3/4−chloro ring based on 235/239 ratio.

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m/z

Filename: tcpm2

m/z Identity199235237275311346

[M−C6H4Cl−HCl]+[M−C6H4Cl]+[M−2Cl]+[M−Cl−HCl]+[M−Cl]+M+

Name: dichlorophenylacetylene (DCPA) (tentative) Elemental Formula: C14H8Cl2



RT (s) (1D): 1296, RT (s) (2D): 0.86


Class: DDT related


Comment: Likely ID based on: ES&T, 1996, 30, 3401−3407. Matches in NIST library: CAS 605−48−1, 76905−732, 835−17−6, 1820−42−4.

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Filename: dcpa

m/z Identity246 M+

Name: hexachlorocyclohexane (HCH) Elemental Formula: C6H6Cl6



RT (s) (1D): 1125, RT (s) (2D): 0.88


Class: legacy pesticide


Comment: NA

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73

109

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219

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m/z

Filename: hch

m/z Identity181217

[M−3Cl−2H]+[M−2Cl−H]+

Name: heptachlor epoxide Elemental Formula: C10H5Cl7O



RT (s) (1D): 1305, RT (s) (2D): 0.87




Comment: NA

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237 253263282

353

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Filename: heptachlorepoxide

m/z Identity281351

[M−3Cl]+[M−Cl]+

Name: nonachlor Elemental Formula: C10H5Cl9



RT (s) (1D): 1347, RT (s) (2D): 0.84





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300409

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Filename: nonachlor

m/z Identity300405

[M−4Cl]+[M−Cl]+

Name: oxychlordane Elemental Formula: C10H4Cl8O



RT (s) (1D): 1308, RT (s) (2D): 0.84




Comment: NA

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100115

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237387

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Filename: oxychlordane

m/z Identity385 [M−Cl]+

Name: mirex Elemental Formula: C10Cl12



RT (s) (1D): 1569, RT (s) (2D): 0.99




Comment: NA

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Filename: mirex


[M−C5Cl7]+[M−C5Cl6]+[M−7Cl]+[M−4Cl]+

Name: mirex (Cl11) (tentative) Elemental Formula: C10HCl11



RT (s) (1D): 1500, RT (s) (2D): 0.94




Comment: Degradation product or metabolite of mirex?

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Filename: mirexCl11


[M−C5Cl7]+overlap of [M−C5Cl6]+ and [M−C5HCl6]+ ?[M−C5HCl5]+[M−Cl]+

Name: unknown (possible dicofol) Elemental Formula: C14H9Cl5O



RT (s) (1D): 1665, RT (s) (2D): 1.18


Class: unknown


Comment: Matches dicofol spectrum, but lack of molecular ion makes identification uncertain.

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Filename: dicofol


[M−COH−CCl3−C6H4Cl]+ or [C6H4Cl]+[M−C6H4Cl−CCl3−H]+[M−CCl3]+

Name: phenanthrene Elemental Formula: C14H10



RT (s) (1D): 1149, RT (s) (2D): 0.89


Class: PAH


Comment: NA

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Filename: phenanthrene


[M−C2H2]+M+interference

Name: pyrene Elemental Formula: C16H10



RT (s) (1D): 1347, RT (s) (2D): 0.99


Class: PAH


Comment: NA

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Filename: pyrene

m/z Identity202 M+

Name: tetra brominated biphenyl (tetra−BB) Elemental Formula: C12H6Br4



RT (s) (1D): 1455, RT (s) (2D): 0.97


Class: BB



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Filename: tetraBB


[M−2Br]+[M−Br]+M+

Name: tri brominated diphenyl ether (tri−BDE) Elemental Formula: C12H7Br3O



RT (s) (1D): NA, RT (s) (2D): NA


Class: PBDE


Comment: Two unknown isomers detected; one shown.

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Filename: triBDE

m/z Identity246404

[M−2Br]+M+

Name: tetra brominated diphenyl ether (tetra−BDE) Elemental Formula: C12H6Br4O



RT (s) (1D): 1536, RT (s) (2D): 1.05


Class: PBDE



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138324

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Filename: tetraBDE

m/z Identity324482

[M−2Br]+M+

Name: penta brominated diphenyl ether (penta−BDE) isomer 1 Elemental Formula: C12H5Br5O



RT (s) (1D): 1632, RT (s) (2D): 1.19


Class: PBDE


Comment: Isomer unknown; likely BDE−100.

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Filename: pentaBDE1

m/z Identity402560

[M−2Br]+M+

Name: penta brominated diphenyl ether (penta−BDE) isomer 2 Elemental Formula: C12H5Br5O



RT (s) (1D): 1659, RT (s) (2D): 1.23


Class: PBDE


Comment: Isomer unknown; likely BDE−99.

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Filename: pentaBDE2

m/z Identity402560

[M−2Br]+M+

Name: hexa brominated diphenyl ether (hexa−BDE) Elemental Formula: C12H4Br6O



RT (s) (1D): 1761, RT (s) (2D): 1.52


Class: PBDE



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10074

484643

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Filename: hexaBDE

m/z Identity480643

[M−2Br]+M+ (not monoisotopic)

Name: tri chlorinated biphenyl (tri−PCB) Elemental Formula: C12H7Cl3



RT (s) (1D): 1236, RT (s) (2D): 0.83


Class: PCB



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Filename: triPCB


[M−2Cl]+[M−Cl]+M+

Name: tetra chlorinated biphenyl (tetra−PCB) Elemental Formula: C12H6Cl4



RT (s) (1D): NA, RT (s) (2D): NA


Class: PCB


Comment: Seven unknown isomers detected; one shown.

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Filename: tetraPCB



Name: penta chlorinated biphenyl (penta−PCB) Elemental Formula: C12H5Cl5



RT (s) (1D): NA, RT (s) (2D): NA


Class: PCB


Comment: Nine unknown isomers detected; one shown.

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Filename: pentaPCB

m/z Identity149184219254289324

[M−5Cl]+[M−4Cl]+[M−3Cl]+[M−2Cl]+[M−Cl]+M+

Name: hexa chlorinated biphenyl (hexa−PCB) Elemental Formula: C12H4Cl6



RT (s) (1D): NA, RT (s) (2D): NA


Class: PCB


Comment: Nineteen unknown isomers detected; one shown.

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Filename: hexaPCB

m/z Identity218253288323358

[M−4Cl]+[M−3Cl]+[M−2Cl]+[M−Cl]+M+

Name: hepta chlorinated biphenyl (hepta−PCB) Elemental Formula: C12H3Cl7



RT (s) (1D): NA, RT (s) (2D): NA


Class: PCB


Comment: Nine unknown isomers detected; one shown.

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Filename: heptaPCB

m/z Identity252287322357392

[M−4Cl]+[M−3Cl]+[M−2Cl]+[M−Cl]+M+

Name: octa chlorinated biphenyl (octa−PCB) Elemental Formula: C12H2Cl8



RT (s) (1D): NA, RT (s) (2D): NA


Class: PCB


Comment: Seven unknown isomers detected; one shown.

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Filename: octaPCB

m/z Identity251286356391426

[M−5Cl]+[M−4Cl]+[M−2Cl]+[M−Cl]+M+

Name: hexa chlorinated diphenyl ether (hexa−CDE) isomer 1 Elemental Formula: C12H4Cl6O



RT (s) (1D): 1467, RT (s) (2D): 0.87


Class: PCDE


Comment: Isomer unknown. Reference: Environment International, 2006, 32, 121−127, doi:10.1016/j.envint.2005.05.021

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Filename: hexaCDE1

m/z Identity304326361374395

[M−2Cl]+hepta−PCB interferencehepta−PCB interferenceM+hepta−PCB interference

Name: hexa chlorinated diphenyl ether (hexa−CDE) isomer 2 Elemental Formula: C12H4Cl6O



RT (s) (1D): 1473, RT (s) (2D): 0.9


Class: PCDE


Comment: Isomer unknown. Reference: Environment International, 2006, 32, 121−127, doi:10.1016/j.envint.2005.05.021

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Filename: hexaCDE2

m/z Identity304374

[M−2Cl]+M+

Name: bisphenol A Elemental Formula: C15H16O2



RT (s) (1D): 1359, RT (s) (2D): 0.99


Class: phenolic


Comment: Found in hexane:DCM (1:1 v/v) SPE fraction.

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Filename: bisphenolA

m/z Identity213228

[M−CH3]+M+

Name: hepta chlorinated methyl bipyrrole (hepta−MBP) Elemental Formula: C9H3Cl7N2



RT (s) (1D): 1350, RT (s) (2D): 0.87

Source: natural

Class: MBP


Comment: NA

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Filename: heptaMBP



Name: hexa chlorinated methyl bipyrrole (hexa−MBP) isomer 1 Elemental Formula: C9H4Cl6N2



RT (s) (1D): 1299, RT (s) (2D): 0.84

Source: natural

Class: MBP



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Filename: hexaMBP1



Name: hexa chlorinated methyl bipyrrole (hexa−MBP) isomer 2 Elemental Formula: C9H4Cl6N2



RT (s) (1D): 1455, RT (s) (2D): 0.89

Source: natural

Class: MBP



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Filename: hexaMBP2



Name: unknown Elemental Formula: NA



RT (s) (1D): 1491, RT (s) (2D): 0.95

Source: unknown

Class: unknown

Identification: NA

Comment: NA

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Filename: unknown

m/z Identity

southern california sea lion blubber (example) · sample: southern ca sea lion blubber instrument:...

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