ACCESSION: MSBNK-RIKEN-PR308764
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: Annotation level-1

CH$NAME: p-Hydroxybenzyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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
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 424.03776

PK$SPLASH: splash10-00dj-8220900000-c9838d0896a687eec5b3
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  49.93048 18.0 4
  71.01402 46.0 11
  74.99106 389.0 95
  79.95725 158.0 39
  85.02888 109.0 27
  89.02143 25.0 6
  95.95141 667.0 163
  96.95978 2337.0 570
  97.86503 23.0 6
  97.95021 94.0 23
  98.95717 173.0 42
  98.96326 46.0 11
  99.01881 22.0 5
  101.02971 47.0 11
  101.16337 19.0 5
  101.62 22.0 5
  113.02671 18.0 4
  117.02118 25.0 6
  118.03089 23.0 6
  119.03282 74.0 18
  121.9532 27.0 7
  127.92222 54.0 13
  128.92461 19.0 5
  128.93153 20.0 5
  135.82574 45.0 11
  138.96877 66.0 16
  138.97472 26.0 6
  148.03816 76.0 19
  149.00685 49.0 12
  149.02025 21.0 5
  150.01305 20.0 5
  181.94896 19.0 5
  182.02011 18.0 4
  182.03383 183.0 45
  183.03224 38.0 9
  195.03534 159.0 39
  200.98378 21.0 5
  227.02238 48.0 12
  227.99133 49.0 12
  230.97485 21.0 5
  230.98538 87.0 21
  231.99359 20.0 5
  232.97464 21.0 5
  242.0034 41.0 10
  259.01248 233.0 57
  259.02188 111.0 27
  259.03308 22.0 5
  260.01007 20.0 5
  261.00836 21.0 5
  265.76761 18.0 4
  274.01944 22.0 5
  274.98434 116.0 28
  275.99478 39.0 10
  276.81104 33.0 8
  276.9772 19.0 5
  290.98233 18.0 4
  321.00916 20.0 5
  340.67459 28.0 7
  341.82791 27.0 7
  344.09174 32.0 8
  346.4884 27.0 7
  423.02057 27.0 7
  424.03809 4097.0 999
  424.06827 68.0 17
//