ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00003
RECORD_TITLE: SPA-5DC (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [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: TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!
COMMENT: Extracted (without noise removal) from HAL_N: mz315_05_rt4_87_HCD60_SPA-5DC
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: SPA-5DC (TENTATIVE)
CH$NAME: Sulfophenyl alkyl dicarboxylic acid
CH$NAME: 4-(4-sulfophenyl)heptanedioic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₃H₁₆O₇S
CH$EXACT_MASS: 316.0617
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCC(=O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C13H16O7S/c14-12(15)7-3-10(4-8-13(16)17)9-1-5-11(6-2-9)21(18,19)20/h1-2,5-6,10H,3-4,7-8H2,(H,14,15)(H,16,17)(H,18,19,20)
CH$LINK: INCHIKEY HOTNRZRMYIRTPN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20891336
CH$LINK: PUBCHEM CID:133052793
SP$SAMPLE: LOCATION GAZ:00012936 GAZ:00113609 GAZ:00020260 GAZ:00112808 GAZ:00111676 GAZ:00020435 GAZ:00113773 GAZ:00012931 GAZ:00020374 GAZ:00020378
SP$SAMPLE: COMMENT Wastewater samples collected 10 different locations in Switzerland; details in SI of article.

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 NCE

MS$FOCUSED_ION: BASE_PEAK 315.0533
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0533
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-014i-0039000000-e1eab69c7df4131d2f38
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9576 73776 O3S/-C13H15O4
  80.9655 14151 HO3S/-C13H14O4
  170.004 57789 C7H6O3S/-C6H9O4
  183.0119 228036 C8H7O3S/-C5H8O4
  184.0199 48106 C8H8O3S/-C5H7O4
  211.0442 15551 C10H11O3S/-C3H4O4
  235.0599 9494 C12H11O5/-CH4O2S
  243.0327 480883 C10H11O5S/-C3H4O2
  253.0533 75482 C12H13O4S/-CH2O3
  255.0328 102096 C11H11O5S/-C2H4O2
  256.0404 5690 C11H12O5S/-C2H3O2
  271.064 183723 C12H15O5S/-CO2
  297.0431 147683 C13H13O6S/-H2O
  315.0533 3052175 C13H15O7S
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  76.1545 6956 2
  79.9576 73776 24
  80.9655 14151 5
  170.004 57789 19
  183.0119 228036 75
  184.0199 48106 16
  211.0442 15551 5
  235.0599 9494 3
  243.0327 480883 157
  251.1051 5410 2
  253.0533 75482 25
  255.0328 102096 33
  256.0404 5690 2
  271.064 183723 60
  297.0431 147683 48
  313.6974 5517 2
  315.0533 3052175 999
  316.0542 5468 2
//