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MassBank Record: PR308958

Dodecyl sulfate; LC-ESI-QTOF; MS2

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

ACCESSION: PR308958
RECORD_TITLE: Dodecyl sulfate; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-3

CH$NAME: Lauryl sulfate
CH$NAME: dodecyl hydrogen sulfate
CH$NAME: (Dodecyloxy)sulfonic acid
CH$NAME: Dodecyl sulfate
CH$COMPOUND_CLASS: Sulfate containing metabolites
CH$FORMULA: C12H26O4S
CH$EXACT_MASS: 266.1551803
CH$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$LINK: CHEBI 45599
CH$LINK: CHEMSPIDER 8448
CH$LINK: COMPTOX DTXSID0042088
CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8778

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.65
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1474

PK$SPLASH: splash10-014i-1090000000-a6cc5111feb6549ef695
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  96.27064 20.0 17
  96.95948 192.0 161
  96.96717 16.0 13
  98.95902 38.0 32
  265.15009 1188.0 999
  265.18594 16.0 13
//

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