ACCESSION: MSBNK-RIKEN-PR303460
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$SPLASH: splash10-004i-3900000000-4817186bfbda92486a63
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  58.99009 17.0 17
  61.01165 14.0 14
  65.00507 17.0 17
  67.05205 13.0 13
  68.04584 25.0 25
  68.05224 18.0 18
  68.23559 8.0 8
  69.05102 13.0 13
  69.05827 86.0 86
  70.05611 10.0 10
  70.06725 11.0 11
  74.00655 26.0 26
  85.01591 14.0 14
  87.02032 48.0 48
  87.02622 262.0 262
  87.03474 29.0 29
  88.02569 8.0 8
  89.0212 20.0 20
  89.04241 37.0 37
  94.07366 13.0 13
  99.02932 8.0 8
  100.01649 16.0 16
  100.82153 10.0 10
  101.02885 28.0 28
  101.04149 36.0 36
  103.01919 39.0 39
  104.02682 18.0 18
  112.01778 44.0 44
  112.02605 30.0 30
  113.02696 20.0 20
  114.02188 12.0 12
  114.04498 8.0 8
  116.04452 17.0 17
  116.05413 211.0 211
  117.02763 17.0 17
  117.03638 97.0 97
  117.04308 18.0 18
  117.06506 8.0 8
  128.01579 8.0 8
  134.01273 8.0 8
  135.00717 14.0 14
  135.98643 37.0 37
  142.98454 9.0 9
  143.0347 8.0 8
  143.04877 35.0 35
  144.04373 11.0 11
  148.01599 17.0 17
  148.03415 10.0 10
  176.01854 1000.0 999
//