ACCESSION: MSBNK-RIKEN-PR303468
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$SPLASH: splash10-004i-2900000000-36322966d4c119a3c602
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  61.00857 10.0 10
  65.00732 17.0 17
  65.04124 14.0 14
  68.04864 22.0 22
  69.05914 103.0 103
  74.00833 17.0 17
  78.03275 34.0 34
  84.49471 9.0 9
  85.01138 22.0 22
  85.01626 11.0 11
  87.00538 12.0 12
  87.02655 291.0 291
  88.74606 10.0 10
  93.78516 15.0 15
  100.02544 24.0 24
  101.02859 29.0 29
  101.04482 23.0 23
  103.02525 12.0 12
  112.02029 264.0 264
  114.02976 10.0 10
  114.88454 14.0 14
  115.04787 11.0 11
  116.04531 23.0 23
  116.05518 300.0 300
  117.03461 56.0 56
  117.03972 86.0 86
  117.98772 11.0 11
  118.03681 10.0 10
  118.04564 10.0 10
  119.9877 11.0 11
  128.01686 25.0 25
  130.03377 18.0 18
  133.01604 32.0 32
  134.02046 17.0 17
  138.35524 9.0 9
  141.80328 12.0 12
  143.03386 10.0 10
  143.04239 100.0 100
  144.0397 14.0 14
  158.00366 15.0 15
  175.93378 14.0 14
  176.02089 1000.0 999
  176.22005 11.0 11
//