MassBank Record: ETS00021



 SPA-10C (SAMPLE); LC-ESI-QFT; MS2; HCD65; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00021
RECORD_TITLE: SPA-10C (SAMPLE); LC-ESI-QFT; MS2; HCD65; [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 131001_neg_03.mzML
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: SPA-10C (SAMPLE) CH$NAME: C10-sulfophenyl carboxylic acid CH$NAME: 6-(4-sulfophenyl)decanoic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C16H24O5S CH$EXACT_MASS: 328.1344 CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCC(=O)O CH$IUPAC: InChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21) CH$LINK: INCHIKEY PLMAIIGPUFQJCH-UHFFFAOYSA-N SP$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 65 NCE
MS$FOCUSED_ION: BASE_PEAK 327.1272 MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-001i-1900000000-43cbc5d885d523a66552 PK$ANNOTATION: m/z int. subformula/loss (charge omitted for clarity) 79.9567 1643887.4 O3S/-C16H23O2 170.0043 827179.4 C7H6O3S/-C9H17O2 183.012 9916892 C8H7O3S/-C8H16O2 197.0277 1221916.9 C9H9O3S/-C7H14O2 239.0746 136749.3 C12H15O3S/-C4H8O2 253.0907 50042.5 C13H17O3S/-C3H6O2 309.1172 80267.8 C16H21O4S/-H2O PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 79.9567 1643887.4 166 80.9646 574531.7 58 93.0343 66390.3 7 119.0503 549520.6 55 149.0460 276379.9 28 156.9964 47530.9 5 170.0043 827179.4 83 183.0120 9916892 999 184.0195 227556 23 185.0068 270973.3 27 196.0200 53863.3 5 197.0277 1221916.9 123 198.0354 106567.7 11 201.9943 129003.7 13 211.0431 149282.2 15 216.0101 100526.7 10 225.0589 223345.8 22 239.0746 136749.3 14 253.0907 50042.5 5 309.1172 80267.8 8 //