MassBank Record: LIT00036



 4MeC13SPC; LC-ESI-QTOF; MS2; 29 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00036
RECORD_TITLE: 4MeC13SPC; LC-ESI-QTOF; MS2; 29 eV; [M-H]-
DATE: 2016.02.03 (2013.04.16)
AUTHORS: , E. Schymanski; retrieved from P.A. Lara-Martin et al. 2010
LICENSE: CC0
COPYRIGHT: Copyright (C) American Chemical Society 2010
PUBLICATION: Lara-Martin, P. A.; Gomez-Parra, A.; Sanz, J. L.; Gonzalez-Mazo, E. Anaerobic Degradation Pathway of Linear Alkylbenzene Sulfonates (LAS) in Sulfate-Reducing Marine Sediments. Environmental Science & Technology 2010, 44 (5), 1670–6. DOI:10.1021/es9032887
COMMENT: Literature spectrum
COMMENT: CONFIDENCE: Identification confirmed with Reference Standard (Level 1)
COMMENT: Digitised from figure: approximate intensities

CH$NAME: 4MeC13SPC CH$NAME: 4-Methyl-C13-sulfophenyl carboxylic acid CH$NAME: 4-methyl-11-(4-sulfophenyl)tridecanoic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C20H32O5S CH$EXACT_MASS: 384.1970 CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CC)CCCCCCC(C)CCC(=O)O CH$IUPAC: InChI=1S/C20H32O5S/c1-3-17(18-11-13-19(14-12-18)26(23,24)25)9-7-5-4-6-8-16(2)10-15-20(21)22/h11-14,16-17H,3-10,15H2,1-2H3,(H,21,22)(H,23,24,25) CH$LINK: INCHIKEY OCCKBUPQXDPXPK-UHFFFAOYSA-N
AC$INSTRUMENT: Waters QTof-Micro AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29 eV
MS$FOCUSED_ION: BASE_PEAK 383.1898 MS$FOCUSED_ION: PRECURSOR_M/Z 383.1898 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-001i-0719000000-d53d3f4dde9407181183 PK$ANNOTATION: m/z formula putative_smiles 170.0020 C7H7O3S- [CH2]c1ccc(cc1)S(=O)([O-])=O 183.0115 C8H7O3S- O=S([O-])(=O)c1ccc(C=C)cc1 253.1002 C13H17O3S- O=S([O-])(=O)c1ccc(cc1)C(CC)CCC=C 383.1887 C20H31O5S- O=S([O-])(=O)c1ccc(cc1)C(CC)CCCCCCC(C)CCC(=O)O PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 170.0020 5 50 183.0115 90 900 184.0202 10 100 253.1002 10 100 267.1034 5 50 365.1848 10 100 383.1887 100 999 384.1974 25 250 //