ACCESSION: MSBNK-RIKEN-PR303238
RECORD_TITLE: Peonidin-3-O-beta-galactoside; 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$NAME: Peonidin-3-O-beta-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₁
CH$EXACT_MASS: 462.407
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C([O-])=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18+,19+,20-,22-/m1/s1
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-VRRLNDPFSA-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 3.121167
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 463.123488

PK$SPLASH: splash10-0k9i-0090000000-848659b6301774ee873b
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  94.04711 7.0 7
  104.02542 10.0 10
  146.02744 8.0 8
  147.03542 6.0 6
  147.04597 7.0 7
  148.05971 8.0 8
  150.02284 8.0 8
  150.03181 28.0 28
  151.99701 9.0 9
  153.02164 8.0 8
  157.06731 7.0 7
  160.04913 8.0 8
  163.05232 6.0 6
  164.02139 12.0 12
  165.02277 12.0 12
  169.06831 8.0 8
  173.06418 9.0 9
  174.02098 11.0 11
  174.03691 14.0 14
  174.06776 18.0 18
  175.03355 15.0 15
  176.03981 13.0 13
  184.0477 7.0 7
  185.05161 6.0 6
  185.05885 17.0 17
  187.03096 8.0 8
  187.04128 8.0 8
  188.04262 6.0 6
  188.0528 8.0 8
  189.06375 10.0 10
  191.61588 8.0 8
  200.05884 7.0 7
  201.04102 27.0 27
  201.05273 185.0 185
  201.06769 39.0 39
  201.96188 7.0 7
  202.06314 249.0 249
  203.03064 5.0 5
  203.04224 5.0 5
  203.05756 24.0 24
  203.07146 34.0 34
  204.01849 6.0 6
  204.03989 14.0 14
  204.05824 12.0 12
  205.0387 9.0 9
  205.04965 5.0 5
  212.03949 11.0 11
  212.05252 23.0 23
  212.96957 11.0 11
  213.02982 11.0 11
  213.0549 93.0 93
  213.07057 6.0 6
  214.03955 6.0 6
  214.06831 10.0 10
  214.13545 5.0 5
  216.04944 11.0 11
  217.04376 6.0 6
  217.05281 16.0 16
  229.00638 8.0 8
  229.0424 78.0 78
  229.05219 159.0 159
  229.06107 46.0 46
  230.02631 5.0 5
  230.05632 292.0 292
  230.83087 6.0 6
  231.05693 40.0 40
  231.07158 11.0 11
  231.37251 11.0 11
  232.06331 7.0 7
  240.03735 27.0 27
  240.44188 7.0 7
  241.03044 36.0 36
  241.04453 49.0 49
  243.01901 30.0 30
  243.03662 36.0 36
  244.03761 16.0 16
  245.07684 10.0 10
  257.00015 15.0 15
  257.04272 123.0 123
  257.99643 7.0 7
  258.05145 613.0 612
  258.23065 6.0 6
  259.04324 20.0 20
  259.0564 56.0 56
  259.07401 11.0 11
  259.45786 9.0 9
  261.03641 6.0 6
  268.01682 5.0 5
  268.04257 44.0 44
  269.03964 30.0 30
  269.05426 13.0 13
  269.94965 6.0 6
  275.75482 7.0 7
  285.00729 8.0 8
  285.02045 21.0 21
  285.04169 28.0 28
  285.97278 6.0 6
  286.0047 27.0 27
  286.04797 1000.0 999
  287.02475 7.0 7
  287.03854 25.0 25
  287.05328 111.0 111
  287.08511 5.0 5
  288.02768 10.0 10
  288.05014 15.0 15
  301.01758 8.0 8
  301.07275 270.0 270
  302.06125 13.0 13
  302.078 67.0 67
  456.5105 10.0 10
//