ACCESSION: MSBNK-RIKEN-PR303467
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$SPLASH: splash10-004r-6900000000-6868c8f88e534dc0e6bb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.04141 48.0 48
  54.0658 54.0 54
  65.00609 59.0 59
  68.05305 59.0 59
  69.05724 96.0 96
  71.99297 54.0 54
  74.99177 40.0 40
  78.03678 62.0 62
  80.05 52.0 52
  85.01209 166.0 166
  87.02679 586.0 585
  87.03656 42.0 42
  88.02565 28.0 28
  89.02336 60.0 60
  89.04381 51.0 51
  90.00891 35.0 35
  96.04231 37.0 37
  96.04729 31.0 31
  97.05099 45.0 45
  99.03062 46.0 46
  100.017 31.0 31
  101.02742 71.0 71
  101.04622 48.0 48
  103.01456 37.0 37
  103.02671 109.0 109
  112.02146 401.0 401
  113.0235 45.0 45
  116.04571 68.0 68
  116.05372 200.0 200
  117.03345 45.0 45
  117.05399 42.0 42
  119.0331 40.0 40
  133.01985 31.0 31
  145.49368 48.0 48
  175.98373 32.0 32
  175.99619 51.0 51
  176.02147 1000.0 999
//