ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00019
RECORD_TITLE: 10phiC10SPC (STANDARD); LC-ESI-QFT; MS2; HCD50; [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 50 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$SPLASH: splash10-00di-1901000000-08744f8050a1f493c1bc
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9568 13020294 O3S/-C16H23O2
  106.0423 285202.2 C7H6O/-C9H17O4S
  155.9887 308170.3 C6H4O3S/-C10H19O2
  170.0044 102236840 C7H6O3S/-C9H17O2
  183.0121 8842848 C8H7O3S/-C8H16O2
  201.9942 3622032 C7H6O5S/-C9H17
  211.0437 410260.8 C10H11O3S/-C6H12O2
  225.0589 440718.5 C11H13O3S/-C5H10O2
  245.1548 1429174.4 C16H21O2/-H2O3S
  263.1653 1054878.3 C16H23O3/-O2S
  283.1374 1483567.3 C15H23O3S/-CO2
  309.1168 17015072 C16H21O4S/-H2O
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.4058 378849 4
  79.9568 13020294 127
  80.9646 648782.1 6
  106.0423 285202.2 3
  155.9887 308170.3 3
  170.0044 102236840 999
  171.012 341377.4 3
  183.0121 8842848 86
  184.0199 961531.3 9
  197.0277 1142030 11
  201.9942 3622032 35
  211.0437 410260.8 4
  219.1754 277326.2 3
  225.0589 440718.5 4
  245.1548 1429174.4 14
  247.1705 302356 3
  263.1653 1054878.3 10
  283.1374 1483567.3 14
  309.1168 17015072 166
//