MassBank Record: ETS00006



 STA-0DC (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00006
RECORD_TITLE: STA-0DC (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]-
DATE: 2017.06.26 (Created 2014.06.26)
AUTHORS: E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 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: BASE PEAK ARISES FROM CO-ELUTING COMPOUND!!!!!
COMMENT: Extracted (without noise removal) from ZUE_N: mz299_02_rt8_95_HCD60_STA-0DC
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: STA-0DC (TENTATIVE) CH$NAME: 6-sulfo-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C12H12SO7 CH$EXACT_MASS: 300.030373 CH$SMILES: O=S(=O)(O)c1ccc2c(c1)C(CCC2C(=O)O)C(=O)O CH$IUPAC: InChI=1S/C12H12O7S/c13-11(14)8-3-4-9(12(15)16)10-5-6(20(17,18)19)1-2-7(8)10/h1-2,5,8-9H,3-4H2,(H,13,14)(H,15,16)(H,17,18,19) CH$LINK: INCHIKEY OBMVBAQSIVLJJN-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 299.095 MS$FOCUSED_ION: PRECURSOR_M/Z 299.0231 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-0002-0090000000-baa0f3b034b5b7f68f8b PK$ANNOTATION: m/z int. formula/loss (charge omitted for clarity) 79.9574 27495 O3S/-C12H11O4 183.012 165223 C8H7O3S/-C4H4O4 184.0198 24196 C8H8O3S/-C7H11O2 185.0086 14279 C7H5O6/-C5H6OS 197.0273 184658 C9H9O3S/-C3H2O4 198.0352 31077 C9H10O3S/-C3HO4 211.0422 11545 C10H11O3S/-C2O4 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 64.9154 9945 2 69.9758 5066 1 79.9574 27495 5 87.0602 12262 2 183.0120 165223 30 184.0200 45540 8 185.0086 14279 3 197.0273 184658 34 198.0352 31077 6 200.0319 6148 1 211.0422 11545 2 212.0509 66027 12 225.0582 24396 4 270.0550 11352 2 281.0825 7525 1 298.0867 8116 1 299.0950 5474237 999 300.0983 65333 12 300.3049 6535 1 //