ACCESSION: MSBNK-RIKEN-PR307007
RECORD_TITLE: Cyanidin-3-O-rhamnoside; 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$NAME: Cyanidin-3-O-rhamnoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₁H₂₁O₁₀⁺
CH$EXACT_MASS: 433.389
CH$SMILES: CC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-19,21,26-28H,1H3,(H3-,22,23,24,25)/p+1
CH$LINK: INCHIKEY USWXMMRFOWNEOR-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 3.1846
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 431.09782181576

PK$SPLASH: splash10-001r-0290000000-23e882bb30e0f7cc148d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  108.01823 38.0 38
  119.01118 43.0 43
  137.02145 58.0 58
  147.00812 36.0 36
  147.01804 41.0 41
  147.04222 39.0 39
  149.01897 62.0 62
  161.02724 55.0 55
  162.99747 49.0 49
  167.04445 38.0 38
  169.02032 34.0 34
  172.05014 49.0 49
  175.03709 38.0 38
  176.00055 70.0 70
  176.01105 109.0 109
  176.01886 45.0 45
  176.03897 47.0 47
  177.01961 47.0 47
  185.0545 38.0 38
  189.05228 39.0 39
  189.06052 51.0 51
  200.04517 38.0 38
  201.01192 47.0 47
  211.03862 96.0 96
  213.04929 98.0 98
  214.02461 39.0 39
  217.04602 39.0 39
  224.04008 36.0 36
  227.0341 81.0 81
  228.04942 77.0 77
  229.04887 92.0 92
  230.05141 34.0 34
  239.0361 39.0 39
  240.03435 148.0 148
  240.04248 137.0 137
  241.00328 38.0 38
  241.03351 47.0 47
  241.04182 45.0 45
  243.05569 36.0 36
  255.02388 43.0 43
  255.04414 43.0 43
  255.53273 34.0 34
  256.03485 152.0 152
  257.03668 73.0 73
  283.01617 62.0 62
  283.02527 102.0 102
  283.03912 34.0 34
  284.03036 1000.0 999
  285.01382 34.0 34
  285.03854 664.0 663
//