MassBank Record: ETS00013



 C10-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: ETS00013
RECORD_TITLE: C10-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$NAME: C10-LAS (SAMPLE) CH$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$LINK: INCHIKEY NANHIUZYPFDGJS-UHFFFAOYSA-N SP$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$FOCUSED_ION: BASE_PEAK 297.1521 MS$FOCUSED_ION: PRECURSOR_M/Z 297.1521 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-00lr-1900000000-c316b812173dff54979e PK$ANNOTATION: m/z int. subformula/loss (charge omitted for clarity) 79.9571 45888680 O3S/-C16H25 119.0503 99633376 C8H7O/-C8H18O2S 133.0665 1001389.2 C9H9O/-C7H16O2S 170.0036 4560284 C7H6O3S/-C9H19 183.0111 116406288 C8H7O3S/-C8H18 197.0266 2211857.2 C9H9O3S/-C7H16 225.0584 733462.6 C11H13O3S/-C5H12 239.0745 269860.1 C12H15O3S/-C4H10 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 79.9571 45888680 394 80.9647 842634.8 7 93.0346 942549.7 8 117.0348 277453 2 119.0503 99633376 855 133.0665 1001389.2 9 155.9879 919416.7 8 169.9952 103523.7 1 170.0036 4560284 39 183.0111 116406288 999 195.0119 1763604.6 15 196.021 1049422.2 9 197.0266 2211857.2 19 225.0584 733462.6 6 239.0745 269860.1 2 //