MassBank Record: ETS00015



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

ACCESSION: ETS00015
RECORD_TITLE: C11-LAS (SAMPLE); 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 130925_neg_10.mzML
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: C11-LAS (SAMPLE) CH$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$LINK: INCHIKEY FERBTPHUEYEGDN-UHFFFAOYSA-N SP$SAMPLE: LOCATION GAZ:00012936 GAZ:00113609 GAZ:00020260 GAZ:00112808 GAZ:00111676 GAZ:00020435 GAZ:00113773 GAZ:00012931 GAZ:00020374 GAZ:00020378 SP$SAMPLE: COMMENT Wastewater samples collected 10 different locations in Switzerland; details in SI of article.
AC$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$SPLASH: splash10-00lr-1900000000-33d236d5d70aa6295197 PK$ANNOTATION: m/z int. subformula/loss (charge omitted for clarity) 79.9566 31636666 O3S/-C17H27 93.0347 668713.4 C6H5O/-C11H22O2S 119.0505 67393464 C8H7O/-C9H20O2S 133.0655 899056.3 C9H9O/-C8H18O2S 155.9886 810889.1 C6H4O3S/-C11H23 170.004 4371041.5 C7H6O3S/-C10H21 183.0116 76636464 C8H7O3S/-C9H20 197.0273 1548178.9 C9H9O3S/-C8H18 225.0593 382641.8 C11H13O3S/-C6H14 239.0748 366948.2 C12H15O3S/-C5H12 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 79.9566 31636666 412 80.9649 594933.4 8 91.0554 288547.3 4 93.0347 668713.4 9 119.0505 67393464 879 132.0578 112463.1 1 133.0655 899056.3 12 155.9886 810889.1 11 170.004 4371041.5 57 183.0116 76636464 999 195.0123 1363424 18 196.0185 810946.8 11 197.0273 1548178.9 20 225.0593 382641.8 5 239.0748 366948.2 5 //