MassBank Record: ETS00017



 8phiC8SPC (STANDARD); LC-ESI-QFT; MS2; HCD80; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: EL Schymanski, HP Singer, P Longree, M Loos, M Ruff, M Stravs, C Ripolles Vidal, J Hollender (2014) Environ. Sci. Technol. 48:1811-1818. DOI:10.1021/es4044374. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
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$LINK: INCHIKEY KCKCVKAROJRVBA-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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: 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 //