ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00005
RECORD_TITLE: STA-4C (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 ZUG_N: mz311_10_rt9_61_HCD60_STA-4C
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: STA-4C (TENTATIVE)
CH$NAME: 3-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₅H₂₀O₅S
CH$EXACT_MASS: 312.1031
CH$SMILES: O=S(=O)(O)c1ccc2c(c1)C(CCC2CCC(=O)O)CC
CH$IUPAC: InChI=1S/C15H20O5S/c1-2-10-3-4-11(5-8-15(16)17)13-7-6-12(9-14(10)13)21(18,19)20/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)(H,18,19,20)
CH$LINK: INCHIKEY OXVZPANHCLMUFY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891338
CH$LINK: PUBCHEM CID:133052794
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$FOCUSED_ION: BASE_PEAK 311.0948
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-03di-0009000000-dd041f9a48ae91db045a
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9576 60974 O3S/-C15H19O2
  184.0198 24196 C8H8O3S/-C7H11O2
  267.1062 30310 C14H19O3S/-CO2
  293.0833 5174 C15H17O4S/-H2O
  311.0948 768917 C15H19O5S
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.9576 60974 79
  83.8546 5377 7
  184.0198 24196 31
  249.1479 10450 14
  267.1062 30310 39
  267.1595 7513 10
  293.0833 5174 7
  311.0948 768917 999
  312.1047 5481 7
//