ACCESSION: MSBNK-RIKEN-PR303463
RECORD_TITLE: 1-Methylsulfinylbutenyl isothiocyante; 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$NAME: 1-Methylsulfinylbutenyl isothiocyante
CH$COMPOUND_CLASS: Sulfoxides
CH$FORMULA: C₆H₉NOS₂
CH$EXACT_MASS: 175.274
CH$SMILES: CS(=O)C=CCCN=C=S
CH$IUPAC: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
CH$LINK: INCHIKEY QKGJFQMGPDVOQE-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 3.768467
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 176.0198327

PK$SPLASH: splash10-00p0-5900000000-979132ed34f5e22326b3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  59.4977 30.0 30
  61.0109 31.0 31
  68.04637 70.0 70
  68.05241 101.0 101
  69.05597 224.0 224
  69.05996 126.0 126
  74.00843 31.0 31
  74.99622 52.0 52
  78.96716 40.0 40
  85.00294 47.0 47
  85.00931 37.0 37
  87.01794 47.0 47
  87.02721 752.0 751
  87.03485 37.0 37
  89.02353 108.0 108
  98.06371 52.0 52
  99.02824 30.0 30
  100.02244 100.0 100
  101.02628 77.0 77
  101.03231 47.0 47
  101.04205 38.0 38
  102.04385 49.0 49
  103.0227 150.0 150
  106.42274 37.0 37
  112.02285 278.0 278
  112.52393 35.0 35
  113.02764 73.0 73
  114.04172 49.0 49
  114.9709 51.0 51
  116.04657 77.0 77
  116.05467 418.0 418
  117.02464 47.0 47
  117.03467 89.0 89
  117.04413 61.0 61
  117.98528 44.0 44
  118.04687 30.0 30
  128.01292 40.0 40
  129.0174 30.0 30
  133.01196 49.0 49
  135.98657 37.0 37
  143.04088 30.0 30
  144.04366 37.0 37
  146.99075 30.0 30
  158.00905 30.0 30
  174.06163 42.0 42
  176.02121 1000.0 999
//