MassBank Record: ETS00019



 10phiC10SPC (STANDARD); LC-ESI-QFT; MS2; HCD50; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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: 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 //