ACCESSION: MSBNK-RIKEN-PR307236
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$SPLASH: splash10-0002-9200000000-cb77620c8469fe473c80
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  64.96799 11.0 11
  71.01135 9.0 9
  74.98963 326.0 326
  75.98915 8.0 8
  76.99061 11.0 11
  79.95539 19.0 19
  80.96181 31.0 31
  85.03263 15.0 15
  87.03432 17.0 17
  89.02203 9.0 9
  95.95197 508.0 507
  95.99649 8.0 8
  96.95921 1000.0 999
  97.03023 8.0 8
  97.95229 8.0 8
  98.96258 10.0 10
  101.02508 8.0 8
  102.0265 11.0 11
  107.05161 12.0 12
  111.01328 13.0 13
  111.93372 12.0 12
  118.02883 9.0 9
  119.03475 25.0 25
  121.02551 26.0 26
  127.92605 38.0 38
  131.03119 9.0 9
  138.96008 10.0 10
  138.97049 52.0 52
  147.99538 8.0 8
  148.04001 49.0 49
  149.00784 54.0 54
  149.04379 11.0 11
  150.00749 8.0 8
  150.04578 12.0 12
  150.99876 9.0 9
  168.98213 11.0 11
  182.02332 103.0 103
  183.02773 8.0 8
  195.02715 9.0 9
  198.99126 10.0 10
  199.83955 11.0 11
  230.97574 21.0 21
  240.99677 8.0 8
  241.01044 11.0 11
  259.0087 34.0 34
  274.99826 8.0 8
//