ACCESSION: MSBNK-RIKEN-PR303282
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$SPLASH: splash10-000i-0790000000-393d73346c9a170cf8b8
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  70.08322 20.0 20
  77.03428 31.0 31
  79.02433 41.0 41
  81.03051 19.0 19
  105.06831 36.0 36
  107.03014 17.0 17
  109.02571 63.0 63
  115.05666 105.0 105
  116.05942 56.0 56
  119.05164 16.0 16
  121.02612 56.0 56
  123.03989 68.0 68
  127.05592 37.0 37
  128.0556 32.0 32
  129.04857 31.0 31
  129.07182 32.0 32
  137.01093 48.0 48
  137.01935 73.0 73
  137.02507 196.0 196
  138.02867 26.0 26
  139.05251 44.0 44
  140.04736 26.0 26
  141.06517 23.0 23
  141.07681 26.0 26
  143.05478 31.0 31
  145.0603 20.0 20
  145.10826 23.0 23
  146.05983 33.0 33
  147.0511 23.0 23
  149.05956 32.0 32
  157.0556 22.0 22
  158.06676 75.0 75
  159.04407 23.0 23
  159.36064 21.0 21
  161.05968 35.0 35
  163.04161 24.0 24
  165.01474 17.0 17
  165.01883 44.0 44
  166.02702 23.0 23
  167.04507 21.0 21
  169.06389 35.0 35
  170.26579 17.0 17
  175.03154 26.0 26
  175.03864 54.0 54
  175.0641 23.0 23
  175.07405 19.0 19
  185.05045 37.0 37
  185.06252 76.0 76
  185.89471 19.0 19
  188.98003 16.0 16
  189.02382 21.0 21
  189.04977 18.0 18
  199.03 19.0 19
  200.03946 44.0 44
  202.06271 18.0 18
  203.06992 20.0 20
  212.04628 16.0 16
  213.03958 22.0 22
  213.05251 195.0 195
  213.06352 67.0 67
  213.29831 32.0 32
  214.06764 15.0 15
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  217.03276 20.0 20
  224.03938 18.0 18
  226.99884 30.0 30
  227.01726 25.0 25
  227.02673 27.0 27
  228.05768 15.0 15
  231.05673 33.0 33
  231.06638 71.0 71
  231.07431 37.0 37
  241.05177 171.0 171
  242.02136 16.0 16
  242.04767 23.0 23
  242.05655 21.0 21
  257.05234 26.0 26
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  258.99713 18.0 18
  259.05923 24.0 24
  260.05173 15.0 15
  260.07321 18.0 18
  269.04327 99.0 99
  286.98383 40.0 40
  287.05359 1000.0 999
  288.01144 15.0 15
  288.05576 57.0 57
  419.61295 23.0 23
//