ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00009
RECORD_TITLE: C14-SAS (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 WIN_N: mz277_18_rt20_90_HCD60_C14-SAS
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: C14-SAS (TENTATIVE)
CH$NAME: tetradecane-7-sulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₄H₃₀O₃S
CH$EXACT_MASS: 278.1916
CH$SMILES: O=S(=O)(O)C(CCCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)
CH$LINK: INCHIKEY MZBFYGYTZIZFQC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891339
CH$LINK: PUBCHEM CID:14227602
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$FOCUSED_ION: BASE_PEAK 277.1836
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1836
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-004i-2090000000-2d03de34c9a7f0cf4e6f
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9576 294534 O3S/-C14H29
  80.9655 25215 HO3S/-C14H28
  277.1836 1232146 C14H29O3S
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.9576 294534 239
  80.9655 25215 20
  277.1836 1232146 999
//