MassBank Record: LIT00003

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C12-LAS; ESI-ITFT; MS2; 30 V; [M-H]-

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

ACCESSION: LIT00003
RECORD_TITLE: C12-LAS; ESI-ITFT; MS2; 30 V; [M-H]-
DATE: 2016.02.03 (Created 2013.01.31)
AUTHORS: E. Schymanski; retrieved from M. Gonsior et al. 2011
LICENSE: CC0
COPYRIGHT: Copyright (C) Elsevier Ltd. 2011
PUBLICATION: Gonsior, M.; Zwartjes, M.; Cooper, W. J.; Song, W.; Ishida, K. P.; Tseng, L. Y.; Jeung, M. K.; Rosso, D.; Hertkorn, N.; Schmitt-Kopplin, P. Molecular Characterization of Effluent Organic Matter Identified by Ultrahigh Resolution Mass Spectrometry. Water Research 2011, 45 (9), 2943–53. DOI:10.1016/j.watres.2011.03.016
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: Could be alkyl homologue of given structure
COMMENT: Base peak comes from co-eluting surfactant (see annotation)
COMMENT: Digitised from figure: approximate intensities

CH$NAME: C12-LAS
CH$NAME: C12-linear alkyl benzene sulfonate
CH$NAME: 4-(4-Dodecanyl)benzenesulfonate
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C18H30O3S
CH$EXACT_MASS: 326.1916
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC)CCCCCCCC
CH$IUPAC: InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-11-16(10-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
CH$LINK: INCHIKEY YNJLGQRDQAQAHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10309197
CH$LINK: COMPTOX DTXSID30862870
CH$LINK: PUBCHEM CID:14921169

AC$INSTRUMENT: Bruker Apex QE 12T FT-ICR
AC$INSTRUMENT_TYPE: ESI-ITFT
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 30 V (ramped)

MS$FOCUSED_ION: BASE_PEAK 325.14794
MS$FOCUSED_ION: PRECURSOR_M/Z 325.14794
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0059-0409000000-8109f56885c4f79bf436
PK$ANNOTATION: m/z formula putative_smiles
  183.01209 C8H7O3S- O=S([O-])(=O)c1ccc(C=C)cc1
  325.14794 C17H25O4S- co-eluting_compound
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  183.01209 50 500
  325.14794 100 999
//