MassBank Record: LIT00038



 C7SPC; LC-ESI-TOF; MS2; 45 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00038
RECORD_TITLE: C7SPC; LC-ESI-TOF; MS2; 45 V; [M-H]-
DATE: 2016.02.03 (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$LINK: INCHIKEY DBANCWXFGWHFPK-UHFFFAOYSA-N
AC$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 //