ACCESSION: MSBNK-RIKEN-PR302688
RECORD_TITLE: Peonidin-3-O-glucoside; 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$NAME: Peonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₁⁺
CH$EXACT_MASS: 463.415
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$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)/p+1/t17-,18-,19+,20-,22-/m1/s1
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-OUUKCGNVSA-O

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 3.18585
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 463.1229394

PK$SPLASH: splash10-0zg0-0190000000-2cea0f526bf24097b91f
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  69.03461 7.0 7
  97.03062 7.0 7
  109.0283 20.0 20
  110.27544 6.0 6
  115.05536 9.0 9
  128.04268 7.0 7
  128.0683 11.0 11
  132.05145 9.0 9
  133.03062 10.0 10
  138.02895 7.0 7
  145.06635 9.0 9
  146.03421 9.0 9
  146.07036 9.0 9
  147.02837 11.0 11
  147.04019 11.0 11
  148.04416 12.0 12
  148.05632 23.0 23
  149.05208 8.0 8
  150.03203 28.0 28
  152.00621 12.0 12
  155.05203 9.0 9
  156.03891 11.0 11
  156.06401 15.0 15
  157.0424 9.0 9
  157.0513 9.0 9
  157.07086 8.0 8
  158.07492 6.0 6
  161.93724 9.0 9
  162.02469 13.0 13
  163.03883 25.0 25
  165.00739 9.0 9
  165.01871 6.0 6
  165.64427 6.0 6
  166.01903 9.0 9
  173.0161 14.0 14
  173.05704 13.0 13
  174.00389 6.0 6
  174.03137 41.0 41
  174.04115 9.0 9
  174.06563 12.0 12
  175.02858 7.0 7
  176.04144 13.0 13
  183.03908 7.0 7
  183.05728 10.0 10
  184.05664 7.0 7
  185.04515 22.0 22
  185.05928 17.0 17
  185.07317 9.0 9
  187.03865 41.0 41
  187.06699 10.0 10
  188.04747 8.0 8
  189.0437 11.0 11
  189.06363 10.0 10
  197.06779 7.0 7
  199.0564 7.0 7
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  201.05345 359.0 359
  202.02209 23.0 23
  202.05405 114.0 114
  202.06709 187.0 187
  202.99028 7.0 7
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  204.04993 27.0 27
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  213.03757 18.0 18
  213.05188 90.0 90
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  229.05202 165.0 165
  229.06665 28.0 28
  229.97453 8.0 8
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  258.06107 205.0 205
  259.05194 61.0 61
  259.06479 19.0 19
  260.05893 41.0 41
  267.96875 7.0 7
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  269.03909 20.0 20
  269.0545 14.0 14
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  285.03268 6.0 6
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  285.87204 7.0 7
  285.98694 24.0 24
  286.00546 21.0 21
  286.04706 1000.0 999
  286.65948 7.0 7
  286.8158 10.0 10
  287.03235 50.0 50
  287.0495 93.0 93
  287.11035 11.0 11
  288.05408 7.0 7
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  296.87909 7.0 7
  300.61392 7.0 7
  301.0336 7.0 7
  301.07031 342.0 342
  302.05893 28.0 28
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  303.09418 12.0 12
  310.29077 7.0 7
  394.04468 10.0 10
//