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MassBank Record: PR307170

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

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

ACCESSION: PR307170
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$SPLASH: splash10-0a4j-8319000000-11737b691fad9117e9ac
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.99071 113.0 113
  76.98824 12.0 12
  80.96726 17.0 17
  81.95284 22.0 22
  82.96304 12.0 12
  85.02579 12.0 12
  89.02121 13.0 13
  95.951 263.0 263
  96.94765 10.0 10
  96.95935 503.0 502
  98.95549 10.0 10
  101.02737 14.0 14
  102.9859 9.0 9
  104.99822 14.0 14
  105.95774 11.0 11
  116.01781 104.0 104
  119.03986 18.0 18
  125.00475 14.0 14
  128.9335 11.0 11
  131.03304 14.0 14
  143.03624 13.0 13
  147.53841 9.0 9
  161.98781 31.0 31
  164.97017 16.0 16
  179.99461 13.0 13
  183.89613 14.0 14
  184.03702 9.0 9
  189.1776 21.0 21
  195.03537 72.0 72
  197.02226 12.0 12
  227.01993 23.0 23
  241.01315 15.0 15
  242.00122 10.0 10
  259.00443 26.0 26
  259.01572 108.0 108
  260.01517 17.0 17
  278.0748 10.0 10
  292.79749 10.0 10
  358.0267 1000.0 999
//

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