ACCESSION: MSBNK-Eawag_Additional_Specs-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: Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811–8. DOI:10.1021/es4044374
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$LINK: INCHIKEY KNDYNZDDQSJMQR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50891708
CH$LINK: PUBCHEM CID:133052795
SP$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: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: WHOLE 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
//