ACCESSION: MSBNK-RIKEN-PR303257
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$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C([O-])=CC(O)=CC2=[O+]1
CH$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)/t17-,18+,19+,20-,22-/m1/s1
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-VRRLNDPFSA-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 3.121167
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 463.123488

PK$SPLASH: splash10-0k9i-0190000000-cbbf005801c8f02b7e67
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  55.01444 7.0 7
  92.02419 6.0 6
  94.03921 9.0 9
  94.04723 16.0 16
  104.0281 12.0 12
  111.00145 7.0 7
  111.01028 15.0 15
  118.03934 8.0 8
  118.07382 7.0 7
  128.06035 20.0 20
  133.05753 7.0 7
  137.02676 7.0 7
  139.03212 7.0 7
  146.04585 8.0 8
  146.06984 7.0 7
  147.04004 9.0 9
  147.05002 6.0 6
  148.04073 7.0 7
  148.05469 14.0 14
  149.0213 14.0 14
  150.02977 56.0 56
  153.01813 6.0 6
  154.97134 7.0 7
  156.29543 9.0 9
  158.07079 6.0 6
  161.05771 12.0 12
  162.03429 10.0 10
  163.04315 14.0 14
  165.01093 24.0 24
  165.01912 27.0 27
  167.04997 6.0 6
  173.03195 6.0 6
  173.05884 25.0 25
  174.02237 11.0 11
  174.03009 17.0 17
  174.06424 9.0 9
  174.07257 6.0 6
  174.19734 9.0 9
  175.04387 10.0 10
  176.04587 21.0 21
  183.24652 7.0 7
  184.04047 8.0 8
  184.04948 18.0 18
  185.05508 28.0 28
  185.06375 11.0 11
  186.04242 5.0 5
  186.05894 5.0 5
  187.03896 51.0 51
  188.0403 6.0 6
  189.04773 5.0 5
  190.05205 5.0 5
  190.0603 8.0 8
  192.0394 6.0 6
  192.46013 6.0 6
  194.99414 6.0 6
  197.53664 9.0 9
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  201.05432 423.0 423
  201.08177 9.0 9
  201.67899 8.0 8
  202.01987 20.0 20
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  202.06215 294.0 294
  203.03366 30.0 30
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  203.07228 23.0 23
  203.56613 7.0 7
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  204.04884 16.0 16
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  214.05666 23.0 23
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  229.01749 5.0 5
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  229.05064 254.0 254
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  230.91335 8.0 8
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  243.02611 40.0 40
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  257.00784 8.0 8
  257.02548 17.0 17
  257.04553 163.0 163
  257.95013 6.0 6
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  258.03387 39.0 39
  258.05432 545.0 544
  258.36081 5.0 5
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  259.05478 107.0 107
  259.12848 6.0 6
  259.44727 5.0 5
  260.0303 12.0 12
  260.05878 9.0 9
  262.40552 5.0 5
  267.99545 5.0 5
  268.0271 31.0 31
  268.03848 67.0 67
  269.02832 8.0 8
  269.04031 59.0 59
  270.04123 11.0 11
  271.52686 6.0 6
  279.16544 6.0 6
  285.01468 5.0 5
  285.02847 7.0 7
  285.04367 32.0 32
  285.05914 8.0 8
  285.95868 9.0 9
  285.99536 7.0 7
  286.02042 45.0 45
  286.04749 1000.0 999
  286.09952 12.0 12
  286.70871 7.0 7
  287.05124 197.0 197
  287.63318 6.0 6
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  301.06973 295.0 295
  302.06412 24.0 24
  302.08472 54.0 54
//