ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00017
RECORD_TITLE: 8phiC8SPC (STANDARD); LC-ESI-QFT; MS2; HCD80; [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_02.mzML
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Kindly provided by Jennifer Field, Oregon State University
COMMENT: Synthesis according to P.W. Taylor and G. Nickless, J. Chromotography, 178 (1979) 259-269.

CH$NAME: 8phiC8SPC (STANDARD)
CH$NAME: Octacarboxy sulfophenyl carboxylic acid
CH$NAME: 8-(4-sulfophenyl)octanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₄H₂₀O₅S
CH$EXACT_MASS: 300.1031
CH$SMILES: OS(=O)(=O)c1ccc(CCCCCCCC(=O)O)cc1
CH$IUPAC: InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)
CH$LINK: INCHIKEY KCKCVKAROJRVBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891334
CH$LINK: PUBCHEM CID:53987276

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 80 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$SPLASH: splash10-00di-2900000000-a0219e4099ef7ba0bbf3
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9568 27777922 O3S/-C14H19O2
  95.0135 296349.3 C5H3O2/-C9H16O3S
  119.0504 2441306 C8H7O/-C6H12O4S
  133.0659 263927 C9H9O/-C5H10O4S
  155.9889 1715468 C6H4O3S/-C8H15O2
  170.0044 86047080 C7H6O3S/-C7H13O2
  183.012 16150715 C8H7O3S/-C6H12O2
  197.0278 1288981 C9H9O3S/-C5H10O2
  201.9941 3523780.3 C7H6O5S/-C7H13
  225.0597 89295.6 C11H13O3S/-C3H6O2
  281.0852 359680.4 C14H17O4S/-H2O
  299.0955 568272.4 C14H19O5S/none
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.9617 3729987.3 43
  79.9568 27777922 322
  80.9646 1918810 22
  95.0135 296349.3 3
  106.0423 567308.9 7
  119.0504 2441306 28
  133.0659 263927 3
  155.9889 1715468 20
  158.9756 119235 1
  170.0044 86047080 999
  183.012 16150715 188
  184.0198 239055.2 3
  197.0278 1288981 15
  201.9941 3523780.3 41
  211.0438 643274.1 7
  225.0597 89295.6 1
  281.0852 359680.4 4
  299.0955 568272.4 7
//