ACCESSION: MSBNK-RIKEN-PR302664
RECORD_TITLE: Peonidin-3-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$NAME: Peonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₁⁺
CH$EXACT_MASS: 463.415
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)/p+1/t17-,18-,19+,20-,22-/m1/s1
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-OUUKCGNVSA-O

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 3.18585
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 463.1229394

PK$SPLASH: splash10-0k9i-0190000000-d612c6dadbdc84a4bc27
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  65.03982 8.0 8
  83.07297 7.0 7
  96.01719 11.0 11
  106.02003 6.0 6
  109.02567 12.0 12
  119.01736 8.0 8
  131.05212 6.0 6
  133.05898 10.0 10
  145.06601 13.0 13
  148.04733 9.0 9
  150.03513 25.0 25
  153.01303 6.0 6
  155.21519 6.0 6
  159.04198 7.0 7
  160.05325 9.0 9
  161.05188 8.0 8
  165.0166 60.0 60
  165.02545 44.0 44
  165.03542 6.0 6
  165.20358 5.0 5
  165.28752 6.0 6
  168.06149 7.0 7
  170.04089 7.0 7
  171.04483 6.0 6
  171.10257 7.0 7
  173.05737 18.0 18
  173.98323 5.0 5
  174.0291 7.0 7
  174.03761 7.0 7
  174.06169 10.0 10
  176.0464 13.0 13
  176.05446 10.0 10
  177.04118 5.0 5
  179.04445 14.0 14
  180.30396 7.0 7
  181.90681 7.0 7
  183.38864 6.0 6
  185.05002 9.0 9
  185.06226 36.0 36
  187.00615 16.0 16
  187.03317 8.0 8
  187.04099 10.0 10
  187.88226 9.0 9
  188.04854 19.0 19
  189.03958 6.0 6
  189.05244 38.0 38
  200.95702 5.0 5
  201.01721 7.0 7
  201.05322 195.0 195
  201.06374 51.0 51
  201.25214 8.0 8
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  202.04706 39.0 39
  202.06337 246.0 246
  203.03139 58.0 58
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  205.0477 6.0 6
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  286.01508 26.0 26
  286.0452 1000.0 999
  286.06927 35.0 35
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  287.02176 8.0 8
  287.04449 128.0 128
  287.05804 44.0 44
  288.0455 11.0 11
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//