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MassBank Record: PR307211

4-Methylthiobutyl glucosinolate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307211
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$SPLASH: splash10-0002-9100000000-d11d1e902ab725b0f4e0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  66.03475 6.0 6
  71.01341 13.0 13
  74.98985 306.0 306
  76.98533 11.0 11
  76.99422 6.0 6
  79.95625 93.0 93
  80.96115 17.0 17
  80.96679 19.0 19
  85.02551 8.0 8
  85.03444 6.0 6
  89.02233 7.0 7
  95.95161 659.0 658
  96.9592 1000.0 999
  97.94576 45.0 45
  97.95818 17.0 17
  98.95457 55.0 55
  99.0089 7.0 7
  101.02299 48.0 48
  111.93024 10.0 10
  119.0351 12.0 12
  127.92317 37.0 37
  138.96936 74.0 74
  163.0246 24.0 24
  178.03268 48.0 48
  178.0414 21.0 21
  179.04144 9.0 9
  180.03738 16.0 16
  195.03746 10.0 10
  196.98528 6.0 6
  198.9904 8.0 8
  226.99141 10.0 10
  241.00221 43.0 43
  259.01068 47.0 47
  260.00592 6.0 6
  260.01572 6.0 6
  274.99014 20.0 20
  376.02313 5.0 5
//

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