ACCESSION: MSBNK-RIKEN-PR305937
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$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 2.925433
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.09273641576

PK$SPLASH: splash10-001i-0090000000-dd697733399bd0c55b00
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  125.02349 52.0 52
  137.02695 28.0 28
  147.04141 31.0 31
  176.0096 21.0 21
  183.04886 32.0 32
  185.05653 25.0 25
  185.06422 37.0 37
  188.04382 24.0 24
  189.05653 26.0 26
  195.03735 26.0 26
  200.04152 21.0 21
  201.01849 47.0 47
  210.03609 24.0 24
  212.04741 27.0 27
  215.03453 27.0 27
  216.03159 26.0 26
  217.04056 26.0 26
  217.04791 74.0 74
  217.05867 55.0 55
  217.45189 33.0 33
  223.03011 33.0 33
  227.04739 39.0 39
  228.04063 38.0 38
  239.03551 117.0 117
  240.04424 34.0 34
  241.02135 35.0 35
  244.02922 31.0 31
  255.03032 114.0 114
  256.03629 236.0 236
  256.05167 22.0 22
  257.04544 81.0 81
  267.0322 34.0 34
  268.0246 26.0 26
  283.01642 131.0 131
  283.0289 61.0 61
  284.03339 1000.0 999
  285.03897 304.0 304
  286.04071 40.0 40
//