ACCESSION: MSBNK-RIKEN-PR307252
RECORD_TITLE: p-Hydroxybenzyl 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$NAME: p-Hydroxybenzyl glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C₁₄H₁₉NO₁₀S₂
CH$EXACT_MASS: 425.433
CH$SMILES: OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)
CH$LINK: INCHIKEY WWBNBPSEKLOHJU-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 2.003917
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 424.03776174783

PK$SPLASH: splash10-0002-9200000000-3042343dfd4f8e591698
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  71.0156 13.0 13
  72.01936 9.0 9
  72.98885 12.0 12
  74.99023 317.0 317
  75.99129 8.0 8
  76.9874 8.0 8
  79.95832 90.0 90
  80.96258 8.0 8
  81.9539 11.0 11
  85.02659 24.0 24
  89.02518 22.0 22
  95.95181 580.0 579
  96.95948 1000.0 999
  97.94866 22.0 22
  97.96069 18.0 18
  98.47034 10.0 10
  98.94891 16.0 16
  98.95769 58.0 58
  99.65674 12.0 12
  101.02122 25.0 25
  101.03167 23.0 23
  111.92482 26.0 26
  119.02615 11.0 11
  119.0336 42.0 42
  121.95613 8.0 8
  127.92382 22.0 22
  133.02539 11.0 11
  138.96872 75.0 75
  138.97739 19.0 19
  148.03938 26.0 26
  149.00967 46.0 46
  150.00214 8.0 8
  165.02194 9.0 9
  168.97731 12.0 12
  182.03017 108.0 108
  195.03273 32.0 32
  198.98485 10.0 10
  200.9946 8.0 8
  232.95981 10.0 10
  232.98087 18.0 18
  240.99998 29.0 29
  241.00995 14.0 14
  258.99966 35.0 35
  259.01447 21.0 21
  260.02213 8.0 8
  274.98468 14.0 14
//