ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00007
RECORD_TITLE: C12-AS (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 ZWI_N: mz265_15_rt18_47_HCD60_C12-AS
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: C12-AS (TENTATIVE)
CH$NAME: dodecyl hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₂H₂₆O₄S
CH$EXACT_MASS: 266.1552
CH$SMILES: OS(=O)(=O)OCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0042088
CH$LINK: PUBCHEM CID:8778
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$FOCUSED_ION: BASE_PEAK 265.1470
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1470
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-014i-2090000000-58e2a275a00d7579a9a2
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  96.9602 510586 SO4H/-C12H24
  265.147 1727525 C12H25O4S
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  96.9602 510586 295
  125.615 5395 3
  265.147 1727525 999
//