ACCESSION: MSBNK-RIKEN-PR305911
RECORD_TITLE: Cyanidin-3-O-galactoside; 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$NAME: Cyanidin-3-O-galactoside
CH$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 2.85235
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$SPLASH: splash10-001i-0190000000-4e2adc4c347f1e26d268
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  108.02462 11.0 11
  109.02852 27.0 27
  121.01466 14.0 14
  121.02709 15.0 15
  125.02068 62.0 62
  136.04057 12.0 12
  137.02171 15.0 15
  138.02452 12.0 12
  147.00697 30.0 30
  148.02071 33.0 33
  149.02599 12.0 12
  156.05902 22.0 22
  173.06842 17.0 17
  175.00766 13.0 13
  175.03618 13.0 13
  176.00713 15.0 15
  177.02631 16.0 16
  188.04893 17.0 17
  195.03967 22.0 22
  201.02036 15.0 15
  201.04639 12.0 12
  201.05536 16.0 16
  211.0351 16.0 16
  212.05006 19.0 19
  213.02577 12.0 12
  213.06111 11.0 11
  214.01996 12.0 12
  215.03075 14.0 14
  217.04047 12.0 12
  224.04494 17.0 17
  226.02519 13.0 13
  226.05069 15.0 15
  227.03543 38.0 38
  228.03822 12.0 12
  228.04924 20.0 20
  228.07535 14.0 14
  230.01236 14.0 14
  230.05022 12.0 12
  239.02153 28.0 28
  239.03711 12.0 12
  240.02873 14.0 14
  240.04356 54.0 54
  241.00069 17.0 17
  241.03984 47.0 47
  241.05927 36.0 36
  243.06366 12.0 12
  255.02821 93.0 93
  255.04073 24.0 24
  256.03152 106.0 106
  256.05984 18.0 18
  257.03833 30.0 30
  258.0441 13.0 13
  267.01471 12.0 12
  270.04474 14.0 14
  271.05319 13.0 13
  283.01364 69.0 69
  283.02777 91.0 91
  284.03174 1000.0 999
  284.06723 12.0 12
  285.03183 156.0 156
  285.04279 46.0 46
  286.04092 34.0 34
  287.04956 14.0 14
  297.03745 15.0 15
  299.04968 15.0 15
  335.08121 12.0 12
//