ACCESSION: MSBNK-RIKEN-PR306335
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$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$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
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-UHFFFAOYSA-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 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 3.20225
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 461.10838651576

PK$SPLASH: splash10-0002-0090100000-b1d7301470c231f3b19e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  155.03882 16.0 16
  175.00987 14.0 14
  178.02094 11.0 11
  182.02254 11.0 11
  183.04112 34.0 34
  183.04839 16.0 16
  186.0321 18.0 18
  187.04375 12.0 12
  191.00159 12.0 12
  200.03439 12.0 12
  211.03369 21.0 21
  216.03278 14.0 14
  227.02965 40.0 40
  228.03798 35.0 35
  242.02361 12.0 12
  248.89418 11.0 11
  255.01558 28.0 28
  255.03421 81.0 81
  255.06102 16.0 16
  256.0387 27.0 27
  271.06253 30.0 30
  282.79764 11.0 11
  283.02386 193.0 193
  283.05695 14.0 14
  284.02731 112.0 112
  284.03912 41.0 41
  285.02689 33.0 33
  285.04095 11.0 11
  286.0369 36.0 36
  298.0452 326.0 326
  299.05579 1000.0 999
  300.04977 43.0 43
  300.06329 70.0 70
  313.06506 44.0 44
  341.05154 11.0 11
  400.40073 20.0 20
  460.90677 14.0 14
  461.10446 292.0 292
  461.13956 15.0 15
//