ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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$NAME: SPA-10C (SAMPLE)
CH$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$LINK: INCHIKEY PLMAIIGPUFQJCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10891340
CH$LINK: PUBCHEM CID:133052796
SP$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$FOCUSED_ION: BASE_PEAK 327.1272
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE 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
//