ACCESSION: MSBNK-RIKEN-PR307195
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$SPLASH: splash10-0002-9100000000-174a26e7523cecf37c91
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  71.01241 13.0 13
  74.99019 263.0 263
  79.95578 67.0 67
  80.96478 21.0 21
  85.02824 12.0 12
  85.0343 5.0 5
  89.02328 16.0 16
  95.95151 590.0 589
  96.95935 1000.0 999
  97.9483 56.0 56
  97.9591 6.0 6
  98.95701 53.0 53
  99.94785 6.0 6
  101.02229 21.0 21
  113.02569 9.0 9
  119.03166 25.0 25
  127.92931 8.0 8
  130.03235 6.0 6
  138.96838 51.0 51
  150.9722 6.0 6
  163.01935 6.0 6
  163.02715 7.0 7
  164.03922 6.0 6
  178.03596 63.0 63
  179.03821 13.0 13
  195.03714 7.0 7
  196.99455 18.0 18
  224.0118 6.0 6
  226.98886 25.0 25
  240.9989 25.0 25
  259.00168 10.0 10
  259.01569 35.0 35
  261.0199 6.0 6
  274.98483 15.0 15
//