ACCESSION: MSBNK-RIKEN-PR306960
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$SPLASH: splash10-06vi-0490000000-99ece302313f85acd088
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  108.02194 82.0 82
  109.02525 59.0 59
  119.01111 100.0 100
  120.01587 61.0 61
  127.06146 66.0 66
  137.02119 74.0 74
  143.04715 51.0 51
  146.03671 90.0 90
  148.01555 118.0 118
  148.02164 64.0 64
  154.81787 64.0 64
  155.04802 136.0 136
  157.02864 49.0 49
  159.04114 233.0 233
  167.04204 105.0 105
  168.05266 56.0 56
  171.04692 64.0 64
  172.04135 74.0 74
  172.05656 46.0 46
  182.04477 51.0 51
  183.04298 302.0 302
  183.06137 87.0 87
  184.04446 64.0 64
  187.02789 61.0 61
  188.03783 77.0 77
  189.01456 46.0 46
  193.02798 54.0 54
  195.04364 125.0 125
  196.04762 187.0 187
  198.02988 82.0 82
  199.03262 258.0 258
  200.04402 281.0 281
  203.38368 51.0 51
  210.02278 51.0 51
  210.03017 146.0 146
  211.02798 87.0 87
  211.03537 286.0 286
  211.04483 315.0 315
  211.05168 120.0 120
  211.99974 46.0 46
  212.0374 248.0 248
  213.01434 77.0 77
  213.02428 51.0 51
  213.05711 82.0 82
  214.02603 72.0 72
  226.03006 156.0 156
  227.02446 435.0 435
  227.03233 1000.0 999
  228.03745 148.0 148
  228.04646 56.0 56
  237.02026 61.0 61
  237.0518 46.0 46
  238.02205 64.0 64
  239.02913 174.0 174
  239.04169 90.0 90
  240.02676 51.0 51
  241.04027 123.0 123
  255.02794 824.0 823
  255.0491 118.0 118
  256.03049 235.0 235
  266.00955 64.0 64
  284.03192 100.0 100
//