ACCESSION: MSBNK-RIKEN-PR302640
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$SPLASH: splash10-0k9i-0190000000-e95164b89366753fae12
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  80.02789 9.0 9
  102.0435 8.0 8
  111.00781 36.0 36
  116.0606 29.0 29
  120.94336 13.0 13
  121.02805 14.0 14
  122.03199 15.0 15
  128.06496 11.0 11
  138.03403 15.0 15
  141.12212 11.0 11
  145.06856 7.0 7
  149.05109 8.0 8
  150.02695 23.0 23
  150.03572 42.0 42
  160.04558 10.0 10
  160.05058 29.0 29
  161.01591 8.0 8
  167.05318 13.0 13
  173.06425 23.0 23
  173.07654 7.0 7
  174.02992 19.0 19
  174.07109 20.0 20
  176.04494 8.0 8
  184.00912 7.0 7
  184.05087 18.0 18
  185.06013 21.0 21
  187.03041 22.0 22
  187.04401 42.0 42
  187.83737 10.0 10
  188.03932 12.0 12
  190.02812 9.0 9
  201.02083 7.0 7
  201.03462 12.0 12
  201.05681 184.0 184
  201.09808 15.0 15
  201.13602 11.0 11
  202.01131 11.0 11
  202.05048 36.0 36
  202.06328 303.0 303
  203.02724 25.0 25
  203.03734 17.0 17
  203.05846 33.0 33
  203.07008 32.0 32
  204.04091 19.0 19
  204.05222 39.0 39
  213.05396 122.0 122
  213.06532 55.0 55
  214.0536 22.0 22
  215.03421 13.0 13
  215.99783 8.0 8
  216.0307 13.0 13
  216.047 7.0 7
  217.05043 8.0 8
  229.04782 256.0 256
  229.06198 21.0 21
  229.61884 8.0 8
  230.05659 339.0 339
  230.09964 7.0 7
  231.02873 8.0 8
  231.06003 26.0 26
  231.06908 15.0 15
  233.05109 9.0 9
  239.99052 8.0 8
  240.04771 7.0 7
  241.04422 7.0 7
  241.05966 35.0 35
  242.06204 7.0 7
  242.16228 11.0 11
  243.02965 65.0 65
  243.04642 7.0 7
  244.03313 21.0 21
  244.04182 29.0 29
  244.30539 14.0 14
  253.8389 8.0 8
  257.02048 22.0 22
  257.04218 187.0 187
  257.06567 7.0 7
  257.52496 7.0 7
  257.96188 7.0 7
  258.02457 7.0 7
  258.04214 195.0 195
  258.05338 303.0 303
  258.09866 11.0 11
  259.04556 17.0 17
  259.05682 37.0 37
  259.06622 8.0 8
  264.41357 27.0 27
  266.30032 10.0 10
  267.92767 12.0 12
  267.96695 7.0 7
  268.02905 31.0 31
  268.04593 63.0 63
  269.00882 7.0 7
  269.03204 17.0 17
  269.043 18.0 18
  269.05392 15.0 15
  270.04019 15.0 15
  280.74939 7.0 7
  285.0376 41.0 41
  286.00232 26.0 26
  286.01526 53.0 53
  286.04968 1000.0 999
  286.87173 13.0 13
  287.05042 159.0 159
  288.05505 40.0 40
  294.06259 10.0 10
  295.18292 18.0 18
  301.01935 9.0 9
  301.04059 20.0 20
  301.06821 282.0 282
  302.05338 9.0 9
  302.07651 10.0 10
  302.08722 8.0 8
  303.08005 11.0 11
  409.17368 8.0 8
//