ACCESSION: MSBNK-RIKEN-PR308833
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: Annotation level-1

CH$NAME: Peonidin-3-O-beta-galactoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₁⁺
CH$EXACT_MASS: 463.415
CH$SMILES: COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.13
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 461.10894

PK$SPLASH: splash10-0002-0091100000-c92f152ab819d69e5ee0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  147.01181 76.0 68
  148.02187 25.0 22
  162.0275 20.0 18
  174.03905 24.0 21
  185.02122 21.0 19
  188.04468 18.0 16
  190.99112 30.0 27
  194.08649 18.0 16
  203.0343 19.0 17
  211.03929 81.0 72
  227.02664 23.0 21
  227.04068 29.0 26
  228.04401 20.0 18
  229.04881 29.0 26
  239.0312 96.0 86
  240.03809 75.0 67
  240.0504 19.0 17
  242.05098 24.0 21
  243.06764 25.0 22
  253.01189 35.0 31
  255.02708 114.0 102
  255.06099 22.0 20
  256.03409 82.0 73
  257.04379 29.0 26
  268.04547 30.0 27
  271.08157 23.0 21
  272.07394 23.0 21
  273.0723 19.0 17
  281.08548 21.0 19
  282.0126 35.0 31
  283.02707 461.0 411
  284.01709 18.0 16
  284.03271 171.0 153
  285.02518 20.0 18
  285.04257 20.0 18
  286.03439 24.0 21
  286.05359 34.0 30
  298.04684 1120.0 999
  298.98853 25.0 22
  299.02692 45.0 40
  299.05484 950.0 847
  300.05963 142.0 127
  301.06699 44.0 39
  301.07919 43.0 38
  311.05392 21.0 19
  313.06631 31.0 28
  337.06631 22.0 20
  341.07285 85.0 76
  342.06186 32.0 29
  353.06116 20.0 18
  371.0752 18.0 16
  383.06375 41.0 37
  398.86545 18.0 16
  425.09061 23.0 21
  461.11066 741.0 661
//