ACCESSION: MSBNK-RIKEN-PR306975
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$SPLASH: splash10-001i-0090000000-3dd8f8abcc15ce8b775c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  109.02623 17.0 17
  121.02554 13.0 13
  147.01357 56.0 56
  147.04329 12.0 12
  149.02023 23.0 23
  162.99783 12.0 12
  165.0195 19.0 19
  177.02528 17.0 17
  190.9942 15.0 15
  195.04659 14.0 14
  198.03702 20.0 20
  199.25218 12.0 12
  201.01591 15.0 15
  208.63548 12.0 12
  212.02995 14.0 14
  212.04817 28.0 28
  224.03964 15.0 15
  224.05176 17.0 17
  226.66551 13.0 13
  227.01939 18.0 18
  227.02565 34.0 34
  227.03555 29.0 29
  228.04158 17.0 17
  231.0602 12.0 12
  239.02177 44.0 44
  239.03178 53.0 53
  239.04181 15.0 15
  240.03 43.0 43
  240.04382 111.0 111
  241.04286 22.0 22
  241.05417 31.0 31
  242.02399 19.0 19
  243.02238 12.0 12
  254.05009 19.0 19
  254.0609 14.0 14
  255.02138 85.0 85
  255.03519 102.0 102
  256.02948 35.0 35
  256.0386 19.0 19
  265.00623 20.0 20
  266.0163 14.0 14
  270.05127 22.0 22
  279.04407 20.0 20
  282.02121 15.0 15
  283.02319 1000.0 999
  284.03165 403.0 403
  285.0213 20.0 20
  285.03583 80.0 80
  298.03915 190.0 190
  298.05298 307.0 307
  299.05002 182.0 182
  300.05579 92.0 92
  313.07318 12.0 12
  461.10138 19.0 19
//