MassBank Record: ETS00016



 8phiC8SPC (STANDARD); LC-ESI-QFT; MS2; HCD50; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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: 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 50 NCE
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: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-006t-0790000000-e981d73db5ee62dde28e PK$ANNOTATION: m/z int. subformula/loss (charge omitted for clarity) 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 //