MassBank Record: ETS00018



 SPA-8C (SAMPLE); LC-ESI-QFT; MS2; HCD65; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00018
RECORD_TITLE: SPA-8C (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$NAME: SPA-8C (SAMPLE) CH$NAME: C8-sulfophenyl carboxylic acid CH$NAME: 6-(4-sulfophenyl)octanoic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C14H20O5S CH$EXACT_MASS: 300.1031 CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CC)CCCCC(=O)O CH$IUPAC: InChI=1S/C14H20O5S/c1-2-11(5-3-4-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19) CH$LINK: INCHIKEY KNDYNZDDQSJMQR-UHFFFAOYSA-N SP$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$FOCUSED_ION: BASE_PEAK 299.0955 MS$FOCUSED_ION: PRECURSOR_M/Z 299.0955 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-001i-2900000000-ab78c52ed82d97e54f82 PK$ANNOTATION: m/z int. subformula/loss (charge omitted for clarity) 79.9567 16169296 O3S/-C14H19O2 119.0503 4027335.8 C8H7O/-C6H12O4S 133.0659 644558.8 C9H9O/-C5H10O4S 155.9887 416729.9 C6H4O3S/-C8H15O2 170.0044 923637.9 C7H6O3S/-C7H13O2 183.0119 73291520 C8H7O3S/-C6H12O2 197.0276 10160024 C9H9O3S/-C5H10O2 211.0434 1190611.5 C10H11O3S/-C4H8O2 225.0591 1384375 C11H13O3S/-C3H6O2 281.0851 614730.4 C14H17O4S/-H2O 299.0959 1896745.4 C14H19O5S/none PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 73.0287 424992 6 79.9567 16169296 220 80.9646 4759690.5 65 93.0343 618303.1 8 119.0503 4027335.8 55 133.0659 644558.8 9 155.9887 416729.9 6 156.9963 549848.6 7 170.0044 923637.9 13 183.0119 73291520 999 184.0196 936289.9 13 196.0199 750616.6 10 197.0276 10160024 138 209.0275 231777.2 3 211.0434 1190611.5 16 216.0083 233954.2 3 225.0591 1384375 19 239.0748 733268.9 10 281.0851 614730.4 8 299.0959 1896745.4 26 //