ACCESSION: MSBNK-RIKEN-PR305892
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$SPLASH: splash10-08i1-0970000000-534e51f151c817e0457a
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  89.03574 47.0 47
  92.02474 58.0 58
  104.02853 77.0 77
  108.01957 259.0 259
  109.02216 50.0 50
  119.01411 174.0 174
  120.01577 116.0 116
  122.02716 66.0 66
  132.01529 124.0 124
  137.02583 92.0 92
  141.03481 53.0 53
  143.05322 71.0 71
  144.02011 61.0 61
  145.03349 79.0 79
  147.00539 488.0 488
  147.04268 53.0 53
  147.05043 84.0 84
  148.01204 116.0 116
  155.05016 47.0 47
  156.02 74.0 74
  156.05159 47.0 47
  158.02655 53.0 53
  158.0356 90.0 90
  161.06285 63.0 63
  167.05467 58.0 58
  170.02951 195.0 195
  171.04407 53.0 53
  174.02676 53.0 53
  183.0383 47.0 47
  183.047 132.0 132
  184.03896 58.0 58
  187.02982 58.0 58
  187.03909 121.0 121
  188.04517 63.0 63
  194.21542 66.0 66
  195.04156 158.0 158
  195.96312 106.0 106
  196.05215 124.0 124
  198.02858 224.0 224
  199.03529 219.0 219
  200.05087 53.0 53
  211.03917 1000.0 999
  212.04729 108.0 108
  215.03424 63.0 63
  222.02434 90.0 90
  223.03822 121.0 121
  224.03374 53.0 53
  227.00211 92.0 92
  227.03224 580.0 579
  227.12962 47.0 47
  239.02769 237.0 237
  239.037 140.0 140
  240.03471 119.0 119
  241.04967 53.0 53
  255.02342 491.0 491
  256.03821 111.0 111
  257.02881 53.0 53
  267.02045 53.0 53
  281.61319 53.0 53
//