ACCESSION: MSBNK-RIKEN-PR303044
RECORD_TITLE: Peonidin-3-O-alpha-arabinoside; 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$NAME: Peonidin-3-O-alpha-arabinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OCC(O)C(O)C2O)C=C2C([O-])=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)
CH$LINK: INCHIKEY KRUPPTWQKIEURV-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.296733
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 433.1129233

PK$SPLASH: splash10-0k9i-0190000000-bf935e23efac5bef6dd4
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  96.02266 10.0 10
  109.02684 15.0 15
  117.06825 12.0 12
  121.02929 9.0 9
  123.04266 11.0 11
  124.01242 11.0 11
  128.05763 10.0 10
  128.06404 15.0 15
  133.06715 20.0 20
  139.02138 16.0 16
  140.06673 9.0 9
  143.04544 26.0 26
  144.0466 8.0 8
  145.06914 13.0 13
  146.02994 29.0 29
  148.04555 11.0 11
  148.052 8.0 8
  149.23775 9.0 9
  150.01878 18.0 18
  150.03191 14.0 14
  152.01512 9.0 9
  153.67981 9.0 9
  154.15384 8.0 8
  155.51427 9.0 9
  157.07269 28.0 28
  159.02454 8.0 8
  160.0466 9.0 9
  160.06068 14.0 14
  161.02698 11.0 11
  164.99821 8.0 8
  165.01112 30.0 30
  165.02751 18.0 18
  167.05023 12.0 12
  168.96022 10.0 10
  171.03903 9.0 9
  173.04912 8.0 8
  173.06171 55.0 55
  174.02876 50.0 50
  174.03699 41.0 41
  175.03587 25.0 25
  175.07037 9.0 9
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  183.04468 9.0 9
  184.05125 40.0 40
  184.18178 15.0 15
  185.06108 104.0 104
  186.05789 25.0 25
  187.02084 9.0 9
  187.03314 38.0 38
  187.04448 41.0 41
  187.09064 8.0 8
  188.01282 9.0 9
  188.05409 19.0 19
  188.67239 8.0 8
  189.04378 23.0 23
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  201.05566 543.0 542
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  257.04544 191.0 191
  257.99808 9.0 9
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  268.02332 70.0 70
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  268.51425 20.0 20
  269.04523 89.0 89
  269.06723 11.0 11
  270.03137 8.0 8
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  273.00488 9.0 9
  285.0 15.0 15
  285.02765 31.0 31
  285.03757 26.0 26
  285.04858 18.0 18
  286.04532 1000.0 999
  286.8681 9.0 9
  287.03903 27.0 27
  287.05408 180.0 180
  287.06421 58.0 58
  288.04556 37.0 37
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  301.05502 20.0 20
  301.07101 74.0 74
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  302.08322 18.0 18
  302.26569 10.0 10
  303.08344 11.0 11
//