ACCESSION: MSBNK-RIKEN-PR303294
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$SPLASH: splash10-000i-0690000000-dbe4bfa168f3e8d67953
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  55.02292 35.0 35
  81.02454 15.0 15
  81.03369 28.0 28
  93.03304 25.0 25
  103.05807 15.0 15
  109.02898 37.0 37
  110.19427 13.0 13
  115.0614 19.0 19
  115.51752 23.0 23
  119.01322 19.0 19
  121.03209 30.0 30
  121.03931 20.0 20
  126.9847 16.0 16
  128.06223 27.0 27
  129.06418 15.0 15
  129.07101 55.0 55
  129.09004 13.0 13
  132.79796 15.0 15
  137.02036 109.0 109
  137.02519 234.0 234
  139.03323 19.0 19
  139.03972 28.0 28
  139.05429 23.0 23
  143.04486 18.0 18
  147.03957 90.0 90
  147.0594 25.0 25
  149.02168 86.0 86
  149.02872 95.0 95
  149.05133 25.0 25
  151.03012 15.0 15
  153.01814 16.0 16
  156.05086 21.0 21
  157.03479 19.0 19
  157.06407 15.0 15
  157.07509 14.0 14
  161.05638 31.0 31
  163.03604 23.0 23
  165.02773 21.0 21
  165.97809 15.0 15
  167.04802 16.0 16
  168.05113 17.0 17
  171.02742 19.0 19
  171.04309 51.0 51
  173.0589 23.0 23
  175.04091 101.0 101
  175.07419 46.0 46
  176.04086 28.0 28
  176.99229 13.0 13
  177.05484 16.0 16
  179.03044 28.0 28
  179.0533 15.0 15
  183.04721 15.0 15
  184.04933 24.0 24
  185.03793 34.0 34
  185.06084 15.0 15
  185.07712 14.0 14
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  186.07033 15.0 15
  186.83833 27.0 27
  188.04016 15.0 15
  188.05145 16.0 16
  189.0332 22.0 22
  195.03493 17.0 17
  195.04376 31.0 31
  197.07057 15.0 15
  199.03065 23.0 23
  203.06537 43.0 43
  212.05464 20.0 20
  213.02916 28.0 28
  213.05414 586.0 585
  214.06059 75.0 75
  216.04448 15.0 15
  216.71855 13.0 13
  217.59618 13.0 13
  223.03984 33.0 33
  223.96255 21.0 21
  227.04576 22.0 22
  231.05328 23.0 23
  231.06525 58.0 58
  231.07677 26.0 26
  233.07487 13.0 13
  241.04628 94.0 94
  241.06126 35.0 35
  241.07072 23.0 23
  242.06033 55.0 55
  268.9928 19.0 19
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  287.02863 13.0 13
  287.05637 1000.0 999
  288.05042 71.0 71
  288.06372 142.0 142
  289.05917 23.0 23
//