ACCESSION: MSBNK-RIKEN-PR303006
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$SPLASH: splash10-0pbi-0190000000-6bf7f8804f4de0021d83
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  93.03714 14.0 14
  118.02968 16.0 16
  121.02827 21.0 21
  121.03622 14.0 14
  123.04381 9.0 9
  128.0573 26.0 26
  128.06879 11.0 11
  133.0706 11.0 11
  140.60901 11.0 11
  143.04578 10.0 10
  146.06882 17.0 17
  147.05603 16.0 16
  148.05164 44.0 44
  150.02788 49.0 49
  150.03482 68.0 68
  151.03442 30.0 30
  157.0594 22.0 22
  157.0663 44.0 44
  158.04066 11.0 11
  160.0461 15.0 15
  161.0563 17.0 17
  163.34482 10.0 10
  165.01144 15.0 15
  165.02187 70.0 70
  173.05803 28.0 28
  174.0248 17.0 17
  174.03696 68.0 68
  174.06886 41.0 41
  175.86919 18.0 18
  176.02698 30.0 30
  176.04694 48.0 48
  176.05455 11.0 11
  177.05528 17.0 17
  179.03545 10.0 10
  179.04298 15.0 15
  183.03206 14.0 14
  183.05122 37.0 37
  184.02489 18.0 18
  185.02255 9.0 9
  185.05443 14.0 14
  185.061 29.0 29
  186.05322 15.0 15
  187.04005 90.0 90
  187.04716 31.0 31
  188.04329 21.0 21
  189.02692 16.0 16
  189.0498 26.0 26
  190.06094 12.0 12
  191.01888 12.0 12
  197.06496 17.0 17
  199.07581 14.0 14
  201.02908 13.0 13
  201.04486 150.0 150
  201.05402 462.0 462
  201.06265 169.0 169
  201.09334 25.0 25
  201.10893 15.0 15
  201.95975 11.0 11
  201.99648 16.0 16
  202.02914 49.0 49
  202.05669 308.0 308
  202.06735 251.0 251
  202.09467 52.0 52
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  203.06473 60.0 60
  203.07487 26.0 26
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  203.73761 9.0 9
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  204.04025 56.0 56
  205.01161 11.0 11
  205.04465 19.0 19
  206.1438 18.0 18
  212.04512 34.0 34
  213.0396 47.0 47
  213.05568 239.0 239
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  214.05972 75.0 75
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  216.04797 11.0 11
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  241.03862 25.0 25
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  257.0477 238.0 238
  257.83246 10.0 10
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  258.05423 508.0 507
  258.44379 12.0 12
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  259.05884 92.0 92
  259.07138 21.0 21
  260.07642 13.0 13
  261.11548 11.0 11
  268.03824 91.0 91
  268.05524 20.0 20
  269.04611 116.0 116
  272.16885 17.0 17
  273.07315 24.0 24
  274.32904 18.0 18
  284.52859 9.0 9
  285.0412 30.0 30
  285.99805 12.0 12
  286.0181 15.0 15
  286.04703 1000.0 999
  286.09433 10.0 10
  286.21024 11.0 11
  287.04495 121.0 121
  287.06229 14.0 14
  287.08087 28.0 28
  288.02521 16.0 16
  288.04694 15.0 15
  288.07043 14.0 14
  289.0575 14.0 14
  291.21854 11.0 11
  301.07208 136.0 136
  302.07779 42.0 42
//