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MassBank Record: ETS00008

C12-AE1S (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00008
RECORD_TITLE: C12-AE1S (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) 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: mz309_17_rt20_01_HCD60_C12-AE1S
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: C12-AE1S (TENTATIVE)
CH$NAME: 2-(dodecyloxy)ethyl hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C14H30O5S
CH$EXACT_MASS: 310.1814
CH$SMILES: O=S(O)(=O)OCCOCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)
CH$LINK: INCHIKEY QTDIEDOANJISNP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50274017
CH$LINK: PUBCHEM CID:24761
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$FOCUSED_ION: BASE_PEAK 309.1730
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1730
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-0a4i-1009000000-67cdc853201b934b978f
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  96.9603 104619 HO4S/-C14H28O
  122.976 6936 C2H3O4S/-C12H26O
  309.173 726589 C14H29O5S
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  96.9603 104619 144
  122.976 6936 10
  242.953 5162 7
  309.173 726589 999
//

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