ACCESSION: MSBNK-RIKEN-PR307201
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-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$NAME: 2-Propenyl glucosinolate
CH$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$SPLASH: splash10-052b-9215000000-44d676c7add2d91a5f18
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  59.01433 20.0 20
  71.01383 16.0 16
  74.99089 73.0 73
  79.95699 24.0 24
  80.96279 15.0 15
  80.96646 20.0 20
  85.02512 11.0 11
  85.03048 25.0 25
  89.02006 33.0 33
  89.02686 11.0 11
  90.03183 10.0 10
  95.9511 330.0 330
  96.95912 798.0 797
  97.94978 38.0 38
  97.9552 31.0 31
  97.96417 22.0 22
  98.95496 47.0 47
  101.02112 15.0 15
  101.02597 14.0 14
  116.01797 43.0 43
  119.03711 23.0 23
  127.92647 14.0 14
  128.93565 25.0 25
  129.91823 12.0 12
  138.96809 13.0 13
  144.23044 12.0 12
  144.56079 13.0 13
  145.04517 11.0 11
  161.98785 85.0 85
  163.9828 11.0 11
  164.96231 13.0 13
  177.96605 11.0 11
  179.98868 10.0 10
  186.6696 15.0 15
  195.02766 26.0 26
  195.03932 37.0 37
  196.02751 11.0 11
  238.96909 13.0 13
  259.01215 124.0 124
  263.00815 13.0 13
  274.97275 10.0 10
  274.9852 10.0 10
  358.02576 1000.0 999
//