ACCESSION: MSBNK-RIKEN-PR302289
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$SPLASH: splash10-000i-0590000000-a0654faf3be6109041e1
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  61.34241 8.0 8
  67.11126 13.0 13
  68.51312 7.0 7
  68.99042 8.0 8
  68.99847 7.0 7
  81.02387 9.0 9
  81.0319 10.0 10
  93.07002 7.0 7
  105.03494 24.0 24
  105.0405 7.0 7
  109.0262 41.0 41
  109.03249 18.0 18
  109.04016 11.0 11
  110.03374 18.0 18
  111.00148 26.0 26
  115.03326 12.0 12
  115.05288 35.0 35
  121.00561 8.0 8
  121.02713 22.0 22
  122.03123 7.0 7
  123.03779 15.0 15
  128.06224 37.0 37
  130.07664 8.0 8
  132.0596 7.0 7
  133.06331 8.0 8
  133.07036 18.0 18
  135.02744 14.0 14
  136.905 14.0 14
  137.00858 13.0 13
  137.02171 256.0 256
  138.02161 26.0 26
  139.02946 9.0 9
  139.04396 8.0 8
  139.05205 34.0 34
  140.03809 11.0 11
  141.06123 18.0 18
  141.07094 15.0 15
  143.04726 72.0 72
  147.0388 23.0 23
  149.02232 26.0 26
  150.02835 10.0 10
  153.00539 8.0 8
  153.01822 7.0 7
  155.05141 15.0 15
  157.05984 74.0 74
  160.04834 11.0 11
  161.05873 65.0 65
  163.03343 13.0 13
  163.31885 8.0 8
  165.00198 8.0 8
  165.01443 18.0 18
  167.05 14.0 14
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  170.07195 18.0 18
  171.03023 9.0 9
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  175.0383 32.0 32
  175.06883 16.0 16
  175.09192 8.0 8
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  241.07248 10.0 10
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  269.04404 80.0 80
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  287.05554 1000.0 999
  287.92819 12.0 12
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  288.07327 23.0 23
  289.04593 10.0 10
  289.06082 20.0 20
  291.22034 9.0 9
//