ACCESSION: MSBNK-RIKEN-PR306955
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$SPLASH: splash10-001j-0090000000-004123dd91a13b740901
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  115.24103 16.0 16
  135.06708 19.0 19
  140.74843 14.0 14
  147.00644 62.0 62
  151.01059 23.0 23
  167.14136 18.0 18
  184.0473 40.0 40
  191.03391 16.0 16
  195.04582 14.0 14
  211.03777 62.0 62
  212.04506 28.0 28
  213.02351 24.0 24
  216.03387 19.0 19
  223.05341 15.0 15
  223.80354 21.0 21
  225.04608 19.0 19
  227.02664 20.0 20
  227.03543 37.0 37
  228.04042 38.0 38
  230.04854 28.0 28
  239.01982 22.0 22
  239.03465 108.0 108
  240.03513 84.0 84
  240.04694 104.0 104
  241.02922 14.0 14
  241.04764 26.0 26
  242.04228 16.0 16
  242.05713 17.0 17
  242.06911 23.0 23
  254.06308 18.0 18
  255.03145 227.0 227
  255.05666 28.0 28
  256.03461 182.0 182
  256.6449 22.0 22
  257.03647 26.0 26
  258.04221 22.0 22
  271.05792 16.0 16
  283.02335 1000.0 999
  284.00421 14.0 14
  284.02795 318.0 318
  285.04059 36.0 36
  285.55145 16.0 16
  286.02673 22.0 22
  298.03473 158.0 158
  298.04645 702.0 701
  298.07288 26.0 26
  299.05362 210.0 210
  300.0538 42.0 42
  307.72672 18.0 18
//