ACCESSION: MSBNK-RIKEN-PR303083
RECORD_TITLE: Petunidin-3-O-beta-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$NAME: Petunidin-3-O-beta-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-QKYBYQKWSA-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 3.212583
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 479.117854

PK$SPLASH: splash10-0udi-0593000000-2028eba4d1468960105e
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  77.036 12.0 12
  92.02467 68.0 68
  93.02624 35.0 35
  93.03172 66.0 66
  93.04201 17.0 17
  93.20199 14.0 14
  95.01237 14.0 14
  106.03407 14.0 14
  111.00615 28.0 28
  119.01408 15.0 15
  120.02179 38.0 38
  121.01773 17.0 17
  121.02503 65.0 65
  121.63582 19.0 19
  122.031 28.0 28
  123.0421 22.0 22
  126.03593 25.0 25
  126.0418 20.0 20
  129.0648 28.0 28
  131.07851 24.0 24
  133.02756 18.0 18
  136.01326 59.0 59
  137.06277 22.0 22
  139.03607 39.0 39
  139.04095 15.0 15
  144.06612 17.0 17
  145.03488 18.0 18
  148.01266 19.0 19
  149.02161 37.0 37
  151.03773 94.0 94
  151.04861 75.0 75
  151.99829 15.0 15
  152.01236 37.0 37
  152.99487 16.0 16
  153.01886 1000.0 999
  154.0097 30.0 30
  154.02295 124.0 124
  155.04201 24.0 24
  158.03764 17.0 17
  162.02927 24.0 24
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  166.03348 15.0 15
  172.0529 35.0 35
  173.06369 55.0 55
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  177.04944 15.0 15
  177.05914 41.0 41
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  200.03003 17.0 17
  200.039 13.0 13
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  273.04105 214.0 214
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  275.05179 39.0 39
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  284.03745 60.0 60
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  285.01151 25.0 25
  285.03448 305.0 305
  285.04993 56.0 56
  286.04797 71.0 71
  288.06659 24.0 24
  290.60193 17.0 17
  290.70663 14.0 14
  301.87808 20.0 20
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  302.0416 752.0 751
  302.98026 17.0 17
  302.99744 13.0 13
  303.03796 66.0 66
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  308.27405 42.0 42
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  329.06738 12.0 12
  351.53815 17.0 17
  381.91168 17.0 17
//