ACCESSION: MSBNK-RIKEN-PR305886
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$SPLASH: splash10-001i-0290000000-2952e80358da72a16ad3
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  109.02309 14.0 14
  109.02937 14.0 14
  110.0293 13.0 13
  120.01941 10.0 10
  125.02544 10.0 10
  146.99432 10.0 10
  147.00778 156.0 156
  147.0441 13.0 13
  148.00743 26.0 26
  148.01479 27.0 27
  148.01929 10.0 10
  149.02008 12.0 12
  164.0083 14.0 14
  170.03725 27.0 27
  172.0434 10.0 10
  172.0511 22.0 22
  175.03517 14.0 14
  175.05104 13.0 13
  184.02017 14.0 14
  184.04605 14.0 14
  187.03673 10.0 10
  195.05479 14.0 14
  196.03674 17.0 17
  196.04977 14.0 14
  200.04503 13.0 13
  201.01788 11.0 11
  211.03728 18.0 18
  212.03751 16.0 16
  212.04974 24.0 24
  213.0489 27.0 27
  213.05939 13.0 13
  215.0282 10.0 10
  217.04964 21.0 21
  224.04494 14.0 14
  227.02562 10.0 10
  228.03661 21.0 21
  228.04431 14.0 14
  229.03709 29.0 29
  239.03798 39.0 39
  240.0367 10.0 10
  240.04974 36.0 36
  241.04018 14.0 14
  241.04694 49.0 49
  241.56239 11.0 11
  243.01912 12.0 12
  243.0352 31.0 31
  255.02141 34.0 34
  255.03372 41.0 41
  256.03107 140.0 140
  256.04373 35.0 35
  257.03354 11.0 11
  257.04645 21.0 21
  259.86969 13.0 13
  269.04807 12.0 12
  279.94141 10.0 10
  283.01657 79.0 79
  283.03009 80.0 80
  284.03101 1000.0 999
  285.01822 11.0 11
  285.04144 128.0 128
  285.1265 10.0 10
  286.0368 41.0 41
  286.04642 24.0 24
  287.00693 15.0 15
  295.0249 14.0 14
  295.69299 11.0 11
  301.06604 11.0 11
//