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MassBank Record: MSBNK-RIKEN-PR303480

1-Isothiocyanato-4-(methylsulfinyl)-butane; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR303480
RECORD_TITLE: 1-Isothiocyanato-4-(methylsulfinyl)-butane; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
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: registered in RIKEN PlaSMA

CH$NAME: 1-Isothiocyanato-4-(methylsulfinyl)-butane
CH$COMPOUND_CLASS: Sulfoxides
CH$FORMULA: C6H11NOS2
CH$EXACT_MASS: 177.29
CH$SMILES: CS(=O)CCCCN=C=S
CH$IUPAC: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
CH$LINK: INCHIKEY SUVMJBTUFCVSAD-UHFFFAOYSA-N

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 POSITIVE
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 3.691833
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 178.0354828

PK$SPLASH: splash10-03di-0900000000-86c71eb5befb27b7e563
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.05726 7.0 7
  70.06824 7.0 7
  71.99166 17.0 17
  72.99577 5.0 5
  76.98635 5.0 5
  89.04183 13.0 13
  96.04321 10.0 10
  97.00255 9.0 9
  98.05623 28.0 28
  98.0621 46.0 46
  113.9851 6.0 6
  114.0211 6.0 6
  114.03703 1000.0 999
  114.86036 8.0 8
  115.04044 96.0 96
  116.02642 19.0 19
  116.03693 56.0 56
  118.07074 18.0 18
  119.05315 134.0 134
  119.06449 13.0 13
  120.06262 11.0 11
  121.04658 11.0 11
  131.91743 8.0 8
  144.04271 26.0 26
  144.04994 22.0 22
  145.04724 6.0 6
  176.69771 5.0 5
  177.99008 7.0 7
  178.01701 12.0 12
  178.03555 403.0 403
  178.11742 5.0 5
//

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