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MassBank Record: MSBNK-RIKEN-PR302476

Okanin-4'-O-glucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR302476
RECORD_TITLE: Okanin-4'-O-glucoside; 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$NAME: Okanin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C21H22O11
CH$EXACT_MASS: 450.396
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-HTFDPZBKSA-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 POSITIVE
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 4.101267
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 451.123488

PK$SPLASH: splash10-0w2a-0900000000-cdf8acba0e808ea3b8dd
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  51.02558 46.0 46
  69.03017 48.0 48
  79.01786 86.0 86
  81.03743 56.0 56
  89.03703 38.0 38
  101.03951 44.0 44
  107.01305 109.0 109
  107.04762 50.0 50
  107.05595 58.0 58
  108.01728 38.0 38
  117.02999 322.0 322
  117.03998 115.0 115
  117.06094 44.0 44
  118.03348 48.0 48
  123.048 63.0 63
  124.0497 36.0 36
  125.01202 48.0 48
  125.02307 234.0 234
  128.0695 79.0 79
  133.03572 42.0 42
  135.01122 42.0 42
  135.0462 305.0 305
  135.41251 48.0 48
  136.04051 46.0 46
  137.05125 65.0 65
  141.06841 48.0 48
  145.01675 50.0 50
  145.02982 756.0 755
  152.9958 63.0 63
  153.004 73.0 73
  153.01819 1000.0 999
  155.04037 38.0 38
  163.03615 518.0 517
  164.04175 40.0 40
  169.05916 36.0 36
  169.06689 48.0 48
  173.05998 40.0 40
  174.06009 42.0 42
  179.03175 73.0 73
  183.85596 75.0 75
  186.05434 33.0 33
  189.05008 36.0 36
  191.04695 48.0 48
  197.05719 186.0 186
  197.06705 44.0 44
  201.04286 44.0 44
  225.0515 90.0 90
  225.06432 155.0 155
  226.05499 38.0 38
  254.04582 35.0 35
  289.07095 44.0 44
//

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