ACCESSION: MSBNK-RIKEN-PR302312
RECORD_TITLE: Cyanidin-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$NAME: Cyanidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.388
CH$SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
CH$LINK: INCHIKEY RKWHWFONKJEUEF-GQUPQBGVSA-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 2.911317
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 449.1072893

PK$SPLASH: splash10-000i-0590000000-ee056d89af7f12f5d3fe
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  65.03458 16.0 16
  69.00041 6.0 6
  81.03813 7.0 7
  91.05688 6.0 6
  93.02914 14.0 14
  103.05084 10.0 10
  109.01485 8.0 8
  109.02194 8.0 8
  109.02999 65.0 65
  111.00457 14.0 14
  114.71098 5.0 5
  115.00447 5.0 5
  115.05443 62.0 62
  121.02732 43.0 43
  127.05494 9.0 9
  129.06795 38.0 38
  133.06303 7.0 7
  134.06882 9.0 9
  136.99522 11.0 11
  137.0108 12.0 12
  137.02495 147.0 147
  138.0192 8.0 8
  140.05989 7.0 7
  141.07169 18.0 18
  143.0432 6.0 6
  143.05542 7.0 7
  144.05701 7.0 7
  145.06364 13.0 13
  146.02797 7.0 7
  148.04735 7.0 7
  149.01831 19.0 19
  149.02713 45.0 45
  150.02988 28.0 28
  151.03853 6.0 6
  156.0463 8.0 8
  157.02878 7.0 7
  157.04288 7.0 7
  157.05188 6.0 6
  157.0663 40.0 40
  158.0666 8.0 8
  160.0527 20.0 20
  161.03886 9.0 9
  161.06085 17.0 17
  165.01913 42.0 42
  166.00778 6.0 6
  167.04822 36.0 36
  168.05246 7.0 7
  168.06206 35.0 35
  169.07452 7.0 7
  171.04439 16.0 16
  172.04482 7.0 7
  172.05147 6.0 6
  173.06178 12.0 12
  175.0708 6.0 6
  176.0849 7.0 7
  177.01651 16.0 16
  179.02969 6.0 6
  185.04941 27.0 27
  185.05804 55.0 55
  187.04036 8.0 8
  187.07425 7.0 7
  189.04984 41.0 41
  189.06165 8.0 8
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  191.03484 5.0 5
  194.321 8.0 8
  196.04529 6.0 6
  200.04378 12.0 12
  200.25737 8.0 8
  201.04791 10.0 10
  203.20219 10.0 10
  203.61232 5.0 5
  205.03371 6.0 6
  205.06599 6.0 6
  212.05275 6.0 6
  213.02208 14.0 14
  213.04471 25.0 25
  213.05661 173.0 173
  213.19164 10.0 10
  213.26584 6.0 6
  214.05742 14.0 14
  214.06755 9.0 9
  215.04143 8.0 8
  215.0596 5.0 5
  216.0452 42.0 42
  217.03421 13.0 13
  218.06693 5.0 5
  231.03941 7.0 7
  231.05522 13.0 13
  231.06779 23.0 23
  232.06743 7.0 7
  241.03828 35.0 35
  241.04785 42.0 42
  241.06149 8.0 8
  242.05086 17.0 17
  242.06314 6.0 6
  242.07582 6.0 6
  245.02585 5.0 5
  250.74089 5.0 5
  253.03902 7.0 7
  258.03284 6.0 6
  260.28571 8.0 8
  269.03439 18.0 18
  270.05157 11.0 11
  286.96814 9.0 9
  287.02448 12.0 12
  287.05707 1000.0 999
  287.70227 9.0 9
  288.02084 9.0 9
  288.03497 15.0 15
  288.05856 246.0 246
  288.09055 6.0 6
  288.39374 8.0 8
  289.04596 16.0 16
  289.07263 14.0 14
  339.10446 8.0 8
//