ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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 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$LINK: INCHIKEY NANHIUZYPFDGJS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891333
CH$LINK: PUBCHEM CID:14921167
SP$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 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: WHOLE 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
//