ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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: 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: C₁₂H₁₂O₇S
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
CH$LINK: COMPTOX DTXSID70891346
CH$LINK: PUBCHEM CID:137628479
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$FOCUSED_ION: BASE_PEAK 299.095
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE 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
//