MassBank Record: ETS00014



 C11-LAS (STANDARD MIX); LC-ESI-QFT; MS2; HCD90; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00014
RECORD_TITLE: C11-LAS (STANDARD MIX); LC-ESI-QFT; MS2; HCD90; [M-H]-
DATE: 2016.02.03 (Created 2014.06.26)
AUTHORS: E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: EL Schymanski, HP Singer, P Longree, M Loos, M Ruff, M Stravs, C Ripolles Vidal, J Hollender (2014) Environ. Sci. Technol. 48:1811-1818. DOI:10.1021/es4044374. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
COMMENT: Auto-extracted from standard mix
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: C11-LAS (STANDARD MIX) CH$NAME: C11-linear alkylbenzyl sulfonate CH$NAME: 4-(undecan-5-yl)benzenesulfonic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C17H28O3S CH$EXACT_MASS: 312.1759 CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCCC CH$IUPAC: InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20) CH$LINK: INCHIKEY FERBTPHUEYEGDN-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 NCE
MS$FOCUSED_ION: BASE_PEAK 311.1686 MS$FOCUSED_ION: PRECURSOR_M/Z 311.1686 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-00lr-1900000000-b3a5bc7e125857d1b111 PK$ANNOTATION: m/z int. subformula/loss (charge omitted for clarity) 79.9566 15620997 O3S/-C17H27 93.0346 277284.4 C6H5O/-C11H22O2S 119.0505 35069292 C8H7O/-C9H20O2S 133.0655 382289.7 C9H9O/-C8H18O2S 155.9875 269347.8 C6H4O3S/-C11H23 170.004 1522889 C7H6O3S/-C10H21 183.0115 40997424 C8H7O3S/-C9H20 197.0272 797120.6 C9H9O3S/-C8H18 225.0591 250477.4 C11H13O3S/-C6H14 239.0748 156195.8 C12H15O3S/-C5H12 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 79.9566 15620997 381 80.9649 201627 5 93.0346 277284.4 7 119.0505 35069292 855 133.0655 382289.7 9 155.9875 269347.8 7 170.004 1522889 37 183.0115 40997424 999 195.0124 742961.9 18 196.0211 494721.2 12 197.0272 797120.6 19 225.0591 250477.4 6 239.0748 156195.8 4 //