MassBank Record: ETS00003



 SPA-5DC (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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: 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$LINK: INCHIKEY HOTNRZRMYIRTPN-UHFFFAOYSA-N SP$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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-014i-0039000000-e1eab69c7df4131d2f38 PK$ANNOTATION: m/z int. formula/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 //