ACCESSION: MSBNK-RIKEN-PR306935
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$SPLASH: splash10-001j-0090000000-c3c9640aeff440f4c070
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  124.01594 26.0 26
  133.02888 21.0 21
  147.00507 41.0 41
  149.02525 36.0 36
  150.02022 26.0 26
  150.02782 15.0 15
  153.24379 16.0 16
  175.00403 22.0 22
  188.04672 18.0 18
  191.02766 39.0 39
  198.02661 15.0 15
  211.04057 79.0 79
  212.04456 35.0 35
  216.71985 20.0 20
  218.10605 15.0 15
  225.04553 15.0 15
  227.02284 16.0 16
  227.03313 44.0 44
  227.06055 14.0 14
  239.03113 137.0 137
  240.00818 26.0 26
  240.03003 41.0 41
  240.04123 70.0 70
  241.0468 16.0 16
  242.02444 38.0 38
  242.05809 19.0 19
  243.0578 25.0 25
  243.06721 16.0 16
  255.02217 35.0 35
  255.03677 95.0 95
  256.03192 19.0 19
  256.0452 54.0 54
  256.06937 23.0 23
  257.03693 27.0 27
  257.04953 18.0 18
  259.0405 14.0 14
  268.03818 14.0 14
  270.05807 40.0 40
  280.03983 18.0 18
  283.02411 1000.0 999
  284.02835 278.0 278
  285.02484 44.0 44
  285.03879 76.0 76
  286.03268 19.0 19
  298.04526 486.0 486
  299.04535 67.0 67
  299.05609 159.0 159
  300.04788 39.0 39
  300.05817 80.0 80
  310.06207 14.0 14
  313.06491 14.0 14
//