ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00020
RECORD_TITLE: 10phiC10SPC (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$NAME: 10phiC10SPC (STANDARD)
CH$NAME: Decacarboxy sulfophenyl carboxylic acid
CH$NAME: 10-(4-sulfophenyl)octanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₆H₂₄O₅S
CH$EXACT_MASS: 328.1344
CH$SMILES: OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1
CH$IUPAC: InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)
CH$LINK: INCHIKEY VCKAUONIDRWIGP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80891332
CH$LINK: PUBCHEM CID:100942782

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$FOCUSED_ION: BASE_PEAK 327.1272
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-00di-2900000000-96d87f7d0f076dc60ad3
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9568 34562872 O3S/-C16H23O2
  95.0135 393717.9 C5H3O2/-C11H20O3S
  106.0424 1208925.5 C7H6O/-C9H17O4S
  119.0504 4524626.5 C8H7O/-C8H16O4S
  133.0659 450716.3 C9H9O/-C7H14O4S
  155.9889 2442762.3 C6H4O3S/-C10H19O2
  170.0044 118360920 C7H6O3S/-C9H17O2
  183.0121 30230526 C8H7O3S/-C8H16O2
  201.9942 4504344.5 C7H6O5S/-C9H17
  211.0436 1002538.6 C10H11O3S/-C6H12O2
  225.0591 953346.4 C11H13O3S/-C5H10O2
  239.0751 517794 C12H15O3S/-C4H8O2
  309.1165 440081.1 C16H21O4S/-H2O
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.9617 5479445.5 46
  79.9568 34562872 292
  80.9647 1915741.8 16
  95.0135 393717.9 3
  106.0424 1208925.5 10
  119.0504 4524626.5 38
  121.0296 246240.5 2
  133.0659 450716.3 4
  155.9889 2442762.3 21
  170.0044 118360920 999
  183.0121 30230526 255
  184.0199 623564.8 5
  197.0278 3830579 32
  201.9942 4504344.5 38
  211.0436 1002538.6 8
  225.0591 953346.4 8
  239.0751 517794 4
  309.1165 440081.1 4
//