MassBank Record: LIT00037

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C10LAS; LC-ESI-TOF; MS2; 45 V; [M-H]-

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

ACCESSION: LIT00037
RECORD_TITLE: C10LAS; 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$NAME: C10LAS
CH$NAME: C10-linear alkylbenzyl sulfonate
CH$NAME: 4-(decan-4-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C16H26O3S
CH$EXACT_MASS: 298.1603
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCC
CH$IUPAC: InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)
CH$LINK: INCHIKEY NANHIUZYPFDGJS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891333
CH$LINK: PUBCHEM CID:14921167

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$FOCUSED_ION: BASE_PEAK 297.1530
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1530
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0002-0090000000-63701a133b1fdef64f51
PK$ANNOTATION: m/z formula annotated_loss
  183.0111 C8H7O3S- [M-C8H18]-
  297.1525 C16H25O3S- [M-H]-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  183.0111 5 50
  236.1044 10 100
  249.1526 1 10
  297.1525 100 999
  298.1580 15 150
  299.1499 5 50
//