MassBank Record: ETS00016

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8phiC8SPC (STANDARD); LC-ESI-QFT; MS2; HCD50; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00016
RECORD_TITLE: 8phiC8SPC (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$NAME: Octacarboxy sulfophenyl carboxylic acid
CH$NAME: 8-(4-sulfophenyl)octanoic acid
CH$NAME: 8phiC8SPC (STANDARD)
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C14H20O5S
CH$EXACT_MASS: 300.10309999999998353814589790999889373779296875
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$LINK: COMPTOX DTXSID00891334
CH$LINK: INCHIKEY KCKCVKAROJRVBA-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 NCE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: BASE_PEAK 299.0958
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-006t-0790000000-e981d73db5ee62dde28e
PK$ANNOTATION: 79.9568 9632358 O3S/-C14H19O2
  155.9887 365149.6 C6H4O3S/-C8H15O2
  170.0044 79777496 C7H6O3S/-C7H13O2
  183.012 5093992.5 C8H7O3S/-C6H12O2
  197.0282 511702.3 C9H9O3S/-C5H10O2
  201.9941 2984621.8 C7H6O5S/-C7H13
  255.1065 722999.9 C13H19O3S/-CO2
  281.0853 10334606 C14H17O4S/-H2O
  299.0958 89920480 C14H19O5S/none
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.2646 557361.1 6
  63.9617 252346.4 3
  79.9568 9632358 107
  80.9646 723127.8 8
  155.9887 365149.6 4
  170.0044 79777496 886
  171.0118 103583.3 1
  183.012 5093992.5 57
  184.02 586255.4 7
  197.0282 511702.3 6
  201.9941 2984621.8 33
  211.0436 120458.5 1
  217.1234 685500.5 8
  235.134 928468.9 10
  255.1065 722999.9 8
  281.0853 10334606 115
  299.0958 89920480 999
//