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MassBank Record: PR307186

2-Propenyl glucosinolate; LC-ESI-QTOF; MS2

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

ACCESSION: PR307186
RECORD_TITLE: 2-Propenyl glucosinolate; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: 2-Propenyl glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C10H17NO9S2
CH$EXACT_MASS: 359.374
CH$SMILES: OCC1OC(SC(CC=C)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)
CH$LINK: INCHIKEY PHZOWSSBXJXFOR-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 1.76795
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 358.02719704783

PK$SPLASH: splash10-052b-9205000000-c070f6546d1d5a6b517b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.55094 25.0 25
  74.99098 174.0 174
  76.98309 24.0 24
  79.95712 72.0 72
  85.0283 42.0 42
  95.95161 437.0 437
  96.95906 733.0 732
  97.95417 29.0 29
  97.96099 16.0 16
  98.9508 14.0 14
  98.95592 24.0 24
  101.02374 17.0 17
  116.0182 76.0 76
  117.01718 13.0 13
  119.02661 11.0 11
  119.0376 12.0 12
  129.0471 12.0 12
  138.97525 19.0 19
  145.05257 22.0 22
  161.98959 65.0 65
  163.05908 31.0 31
  166.96484 15.0 15
  180.00127 16.0 16
  182.84116 30.0 30
  189.69487 13.0 13
  195.03429 60.0 60
  196.04599 17.0 17
  214.27039 26.0 26
  241.00581 21.0 21
  259.0079 15.0 15
  259.01666 28.0 28
  274.99258 53.0 53
  276.99783 11.0 11
  279.01385 12.0 12
  300.06543 23.0 23
  358.02481 1000.0 999
//

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