ACCESSION: MSBNK-RIKEN-PR303270
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$SMILES: C[C@@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
CH$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/t8-,17-,18+,19+,21-/m0/s1
CH$LINK: INCHIKEY USWXMMRFOWNEOR-VWLKIGRWSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.2063
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1123747

PK$SPLASH: splash10-000i-0590000000-7969b6841e4f8a9401f7
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  68.995 77.0 77
  91.05209 29.0 29
  111.01283 17.0 17
  120.56604 19.0 19
  122.04207 41.0 41
  123.04565 55.0 55
  129.07625 19.0 19
  137.0224 179.0 179
  137.02989 97.0 97
  138.94505 18.0 18
  143.05235 62.0 62
  145.06674 24.0 24
  147.04834 19.0 19
  150.02315 22.0 22
  151.03102 25.0 25
  157.0267 32.0 32
  157.06284 23.0 23
  160.04599 25.0 25
  160.13326 16.0 16
  163.04646 24.0 24
  165.01672 26.0 26
  165.02513 32.0 32
  167.04761 31.0 31
  171.04657 50.0 50
  172.05095 72.0 72
  173.06519 47.0 47
  175.03488 41.0 41
  175.08672 33.0 33
  185.02235 36.0 36
  185.05858 16.0 16
  185.06686 19.0 19
  186.06487 41.0 41
  186.07616 16.0 16
  187.04517 19.0 19
  190.06494 26.0 26
  195.04698 19.0 19
  196.05374 22.0 22
  201.05362 27.0 27
  213.04063 116.0 116
  213.05409 115.0 115
  213.07228 36.0 36
  214.05759 40.0 40
  214.06731 59.0 59
  224.52963 24.0 24
  227.03514 37.0 37
  229.04568 19.0 19
  231.06557 102.0 102
  232.06926 19.0 19
  241.05107 44.0 44
  241.06367 24.0 24
  242.05209 123.0 123
  245.04845 27.0 27
  269.04224 19.0 19
  269.06308 17.0 17
  287.05765 1000.0 999
  288.06305 39.0 39
  289.05136 17.0 17
  350.87216 25.0 25
//