ACCESSION: MSBNK-RIKEN-PR310456
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: Annotation level-1

CH$NAME: 1-Isothiocyanato-4-(methylsulfinyl)-butane
CH$COMPOUND_CLASS: Glucosinolate breakdown metabolites
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 3.69
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 178.03548

PK$SPLASH: splash10-03di-1900000000-8e7a781345027412bf10
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.05449 26.0 9
  55.05812 18.0 6
  62.99279 34.0 12
  71.50105 23.0 8
  71.9851 60.0 21
  71.99263 150.0 54
  72.99308 27.0 10
  87.02782 52.0 19
  98.05833 80.0 29
  99.05555 22.0 8
  99.0603 53.0 19
  114.03657 2796.0 999
  114.21858 17.0 6
  115.03757 33.0 12
  115.04544 67.0 24
  115.05061 36.0 13
  116.03709 27.0 10
  118.06667 87.0 31
  119.04318 22.0 8
  119.05391 308.0 110
  119.06454 38.0 14
  132.05051 28.0 10
  144.0504 68.0 24
  146.06424 20.0 7
  148.06396 20.0 7
  149.92751 25.0 9
  178.01495 46.0 16
  178.03412 391.0 140
//