MassBank Record: LIT00037



 C10LAS; LC-ESI-TOF; MS2; 45 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00037
RECORD_TITLE: C10LAS; 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$NAME: C10LAS CH$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$LINK: INCHIKEY NANHIUZYPFDGJS-UHFFFAOYSA-N
AC$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 //