ACCESSION: MSBNK-RIKEN-PR306321
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$SPLASH: splash10-001j-0090000000-df312fc33d0dfb9a7951
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  119.01118 19.0 19
  119.01597 19.0 19
  147.00523 65.0 65
  165.05679 34.0 34
  166.37425 28.0 28
  176.0089 17.0 17
  177.01468 24.0 24
  184.05154 26.0 26
  187.03142 46.0 46
  211.03209 19.0 19
  211.04538 49.0 49
  212.04216 40.0 40
  222.02478 28.0 28
  223.04562 38.0 38
  227.05481 17.0 17
  228.03824 23.0 23
  239.02522 16.0 16
  239.03702 80.0 80
  240.03809 98.0 98
  240.04901 27.0 27
  241.04118 19.0 19
  251.28055 27.0 27
  254.06453 24.0 24
  255.01582 24.0 24
  255.03554 129.0 129
  255.07159 19.0 19
  256.02972 84.0 84
  257.04321 23.0 23
  270.04865 20.0 20
  271.05396 27.0 27
  282.04694 17.0 17
  282.94977 21.0 21
  283.02219 1000.0 999
  284.0303 439.0 439
  285.03656 88.0 88
  286.71686 17.0 17
  294.35583 20.0 20
  297.04892 20.0 20
  298.03217 89.0 89
  298.04492 289.0 289
  298.05563 116.0 116
  299.04767 328.0 328
  299.06348 113.0 113
  300.06726 56.0 56
  301.05319 65.0 65
//