MassBank Record: SM876153



 Dodecyl sulfate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM876153
RECORD_TITLE: Dodecyl sulfate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8761

CH$NAME: Dodecyl sulfate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H26O4S CH$EXACT_MASS: 266.1552 CH$SMILES: CCCCCCCCCCCCOS(O)(=O)=O CH$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$LINK: CAS 151-41-7 CH$LINK: PUBCHEM CID:57468502 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8448
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.291 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9847 MS$FOCUSED_ION: PRECURSOR_M/Z 265.1479 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0090000000-4958309b57fc476b3a45 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 265.1479 C12H25O4S- 1 265.1479 0.07 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 265.1479 148230.4 999 //