MassBank Record: LIT00038

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C7SPC; LC-ESI-TOF; MS2; 45 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LIT00038
RECORD_TITLE: C7SPC; LC-ESI-TOF; MS2; 45 V; [M-H]-
DATE: 2016.02.03 (Created 2013.04.16)
AUTHORS: E. Schymanski; retrieved from P.A. Lara-Martin et al. 2011
LICENSE: CC0
COPYRIGHT: Copyright (C) Elsevier 2011
PUBLICATION: Lara-Martn, P. A.; González-Mazo, E.; Brownawell, B. J. Multi-Residue Method for the Analysis of Synthetic Surfactants and Their Degradation Metabolites in Aquatic Systems by Liquid Chromatography–time-of-Flight-Mass Spectrometry. Journal of Chromatography A 2011, 1218 (30), 4799–807. DOI:10.1016/j.chroma.2011.02.031
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: One of several possible homologues
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C7SPC
CH$NAME: C7-sulfophenyl carboxylates
CH$NAME: 4-(decan-4-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C13H18O5S
CH$EXACT_MASS: 286.0875
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC)CCC(=O)O
CH$IUPAC: InChI=1S/C13H18O5S/c1-2-3-10(6-9-13(14)15)11-4-7-12(8-5-11)19(16,17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,14,15)(H,16,17,18)
CH$LINK: INCHIKEY DBANCWXFGWHFPK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50891662
CH$LINK: PUBCHEM CID:100942735

AC$INSTRUMENT: LCT Micromass
AC$INSTRUMENT_TYPE: LC-ESI-TOF
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 45 V

MS$FOCUSED_ION: BASE_PEAK 285.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0802
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-000i-0090000000-b656f33d72e7109260aa
PK$ANNOTATION: m/z formula annotated_loss
  183.0111 C8H7O3S- [M-C5H10O2]-
  297.1525 C13H17O5S- [M-H]-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  183.0116 10 100
  225.0578 1 10
  236.1037 1 10
  285.0790 100 999
  286.0839 15 150
  307.0618 10 100
  308.0616 1 10
//