ACCESSION: MSBNK-RIKEN-PR307203
RECORD_TITLE: 4-Methylthiobutyl glucosinolate; 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$NAME: 4-Methylthiobutyl glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C₁₂H₂₃NO₉S₃
CH$EXACT_MASS: 421.509
CH$SMILES: CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)
CH$LINK: INCHIKEY GKUMMDFLKGFCKH-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 2.8739
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 420.04621834783

PK$SPLASH: splash10-00dj-8110900000-6887934905b2bac785fa
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  74.99052 72.0 72
  79.95888 29.0 29
  85.02744 11.0 11
  95.9517 190.0 190
  96.95938 545.0 544
  97.03107 7.0 7
  97.95943 5.0 5
  98.9527 13.0 13
  98.9582 17.0 17
  101.02159 11.0 11
  101.02808 11.0 11
  119.03586 17.0 17
  138.96947 18.0 18
  145.05156 5.0 5
  163.05856 8.0 8
  178.03572 58.0 58
  179.03551 10.0 10
  195.03516 38.0 38
  196.99886 5.0 5
  224.00165 5.0 5
  224.00946 10.0 10
  226.98907 10.0 10
  241.00304 27.0 27
  242.00937 6.0 6
  259.01221 52.0 52
  274.98648 19.0 19
  274.99557 23.0 23
  420.04593 1000.0 999
//