ACCESSION: MSBNK-RIKEN-PR311136
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: Annotation level-1

CH$NAME: Cyanidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.388
CH$SMILES: OC=2C=C(O)C3=CC(OC1OC(CO)C(O)C(O)C1(O))=C([O+]=C3(C=2))C=4C=CC(O)=C(O)C=4
CH$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
CH$LINK: INCHIKEY RKWHWFONKJEUEF-UHFFFAOYSA-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 2.91
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 449.10729

PK$SPLASH: splash10-000i-0090100000-4819c7956f7be6084091
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  109.02096 22.0 2
  121.02995 21.0 2
  137.02405 24.0 3
  143.04938 30.0 3
  153.11539 17.0 2
  157.04694 40.0 5
  157.06503 22.0 2
  164.04892 21.0 2
  171.03981 20.0 2
  179.4518 17.0 2
  180.51431 26.0 3
  182.76056 20.0 2
  184.05116 24.0 3
  213.04462 82.0 9
  229.75009 30.0 3
  229.94086 20.0 2
  231.0291 21.0 2
  241.04364 29.0 3
  258.04349 17.0 2
  259.06046 19.0 2
  269.05136 28.0 3
  285.03006 20.0 2
  285.68369 19.0 2
  286.66666 18.0 2
  286.84183 30.0 3
  286.95328 18.0 2
  286.99088 24.0 3
  287.00586 84.0 10
  287.05511 8792.0 999
  287.12558 25.0 3
  287.16943 19.0 2
  287.25934 22.0 2
  287.77618 17.0 2
  288.03082 82.0 9
  288.05975 1638.0 186
  289.02991 64.0 7
  289.05191 44.0 5
  289.06128 83.0 9
  289.45908 17.0 2
  290.81464 22.0 2
  291.26508 17.0 2
  292.01724 18.0 2
  297.79648 17.0 2
  300.59015 18.0 2
  335.55154 17.0 2
  374.27084 19.0 2
  388.45154 18.0 2
  440.26215 17.0 2
  449.06781 73.0 8
  449.11053 2163.0 246
//