ACCESSION: MSBNK-RIKEN-PR303464
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$SPLASH: splash10-00or-2900000000-7ff8ef1a2781d390507d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.99309 9.0 9
  61.00534 9.0 9
  61.01207 14.0 14
  68.03075 10.0 10
  68.0504 74.0 74
  69.05833 190.0 190
  78.29375 8.0 8
  80.04954 30.0 30
  82.01294 11.0 11
  82.06563 13.0 13
  82.06989 9.0 9
  85.01187 70.0 70
  86.01759 8.0 8
  87.00925 9.0 9
  87.02565 146.0 146
  88.03081 14.0 14
  100.01544 13.0 13
  100.022 29.0 29
  100.7056 10.0 10
  101.01849 7.0 7
  101.02739 25.0 25
  101.04165 14.0 14
  103.01733 13.0 13
  103.03297 17.0 17
  112.02217 182.0 182
  113.01697 9.0 9
  114.0176 20.0 20
  115.47207 17.0 17
  116.05311 224.0 224
  117.02547 20.0 20
  117.03642 161.0 161
  117.06241 23.0 23
  118.03867 14.0 14
  118.0488 15.0 15
  118.62994 9.0 9
  123.00998 8.0 8
  126.93746 18.0 18
  128.01213 28.0 28
  130.02592 17.0 17
  133.01309 23.0 23
  133.02356 7.0 7
  136.9787 11.0 11
  143.03717 48.0 48
  143.04306 49.0 49
  144.73579 8.0 8
  145.03134 9.0 9
  160.07895 8.0 8
  174.211 9.0 9
  175.99532 7.0 7
  176.01871 1000.0 999
//