ACCESSION: MSBNK-RIKEN-PR306965
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$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C([O-])=CC(O)=CC2=[O+]1
CH$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)
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-UHFFFAOYSA-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 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 3.125733
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 461.10893504783

PK$SPLASH: splash10-0002-0090100000-cb6705ebc8f3dcec46cc
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  108.0166 28.0 28
  136.01649 24.0 24
  147.00313 17.0 17
  149.0247 19.0 19
  151.00417 34.0 34
  162.02676 18.0 18
  166.01866 17.0 17
  167.05095 17.0 17
  173.06346 26.0 26
  177.67065 17.0 17
  184.05817 32.0 32
  186.16409 17.0 17
  187.03911 20.0 20
  189.00876 17.0 17
  196.53275 46.0 46
  211.03674 37.0 37
  211.05072 17.0 17
  215.0275 19.0 19
  217.00563 25.0 25
  226.02583 19.0 19
  227.01251 29.0 29
  227.0329 138.0 138
  228.02834 22.0 22
  233.04468 17.0 17
  238.02499 19.0 19
  239.04054 19.0 19
  239.07524 20.0 20
  240.04265 43.0 43
  242.01529 19.0 19
  243.02968 30.0 30
  246.75693 20.0 20
  255.02838 189.0 189
  256.0271 22.0 22
  256.04703 49.0 49
  256.064 18.0 18
  258.04755 18.0 18
  259.06198 38.0 38
  268.04437 23.0 23
  283.02628 481.0 481
  284.01221 21.0 21
  284.02588 107.0 107
  284.03497 92.0 92
  285.03192 52.0 52
  285.0463 53.0 53
  286.03857 18.0 18
  291.88254 23.0 23
  298.04791 1000.0 999
  299.0553 892.0 891
  300.04437 23.0 23
  300.35559 17.0 17
  301.06311 19.0 19
  301.55664 17.0 17
  310.13654 19.0 19
  340.1698 33.0 33
  342.07455 19.0 19
  356.03983 20.0 20
  443.10306 22.0 22
  461.11072 589.0 588
//