MassBank Record: ETS00020



 10phiC10SPC (STANDARD); LC-ESI-QFT; MS2; HCD80; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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$NAME: 10phiC10SPC (STANDARD) CH$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$LINK: INCHIKEY VCKAUONIDRWIGP-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 327.1272 MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: 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 //