ACCESSION: MSBNK-RIKEN-PR306940
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$SPLASH: splash10-004i-0590000000-dc81fa9d1d7a0574d79c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  115.05426 31.0 31
  119.00791 41.0 41
  120.01777 78.0 78
  122.03126 66.0 66
  139.04376 43.0 43
  139.056 43.0 43
  139.06285 31.0 31
  143.05112 80.0 80
  147.00049 39.0 39
  148.00861 39.0 39
  154.0401 104.0 104
  155.04955 148.0 148
  167.04475 155.0 155
  171.04166 245.0 245
  173.07065 32.0 32
  182.03706 99.0 99
  182.04401 36.0 36
  183.04109 255.0 255
  184.04306 36.0 36
  185.01993 83.0 83
  186.02887 39.0 39
  188.04575 44.0 44
  196.05602 37.0 37
  197.06126 34.0 34
  199.03276 37.0 37
  199.04559 162.0 162
  209.02579 31.0 31
  210.01677 44.0 44
  211.0309 349.0 349
  211.04619 139.0 139
  212.03931 122.0 122
  212.41605 37.0 37
  213.01076 66.0 66
  217.04286 48.0 48
  223.02707 46.0 46
  226.02232 78.0 78
  227.03394 1000.0 999
  228.04059 250.0 250
  231.05779 46.0 46
  238.01646 85.0 85
  239.0399 226.0 226
  255.02347 88.0 88
  255.03441 259.0 259
  256.03696 80.0 80
  258.04449 56.0 56
  266.01123 34.0 34
  267.02423 31.0 31
  282.03168 49.0 49
  283.0152 34.0 34
  283.02444 46.0 46
  284.03467 75.0 75
  299.05881 100.0 100
//