ACCESSION: MSBNK-RIKEN-PR307248
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$SPLASH: splash10-00dj-8210900000-5f4f35f9ac5e93e9f909
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  71.0118 14.0 14
  74.98971 60.0 60
  75.98727 6.0 6
  79.9569 36.0 36
  80.96298 6.0 6
  85.03177 16.0 16
  89.02132 6.0 6
  95.94922 106.0 106
  95.95403 86.0 86
  96.94788 8.0 8
  96.95954 537.0 536
  97.02549 6.0 6
  98.95652 27.0 27
  99.04082 7.0 7
  101.02167 17.0 17
  113.02193 7.0 7
  119.03034 11.0 11
  119.03896 9.0 9
  121.025 11.0 11
  121.9577 6.0 6
  127.92648 11.0 11
  128.93498 8.0 8
  131.0313 9.0 9
  138.96748 14.0 14
  143.03313 6.0 6
  145.05109 17.0 17
  148.03902 19.0 19
  149.00728 7.0 7
  149.03893 5.0 5
  163.05438 6.0 6
  163.06725 10.0 10
  168.9818 6.0 6
  182.02412 49.0 49
  182.03426 28.0 28
  183.02264 6.0 6
  183.04189 6.0 6
  185.99103 6.0 6
  193.02061 6.0 6
  194.06812 6.0 6
  195.0296 13.0 13
  195.03809 16.0 16
  201.98683 7.0 7
  224.03992 8.0 8
  227.02509 5.0 5
  230.98201 27.0 27
  232.96529 7.0 7
  232.97459 5.0 5
  233.50812 6.0 6
  241.01186 6.0 6
  245.99736 6.0 6
  246.99918 6.0 6
  259.01358 45.0 45
  259.99908 6.0 6
  260.01773 10.0 10
  261.02832 7.0 7
  274.99194 40.0 40
  284.92255 5.0 5
  343.4678 6.0 6
  424.03848 1000.0 999
//