ACCESSION: MSBNK-RIKEN-PR303217
RECORD_TITLE: Cyanidin-3-O-alpha-arabinoside; 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$NAME: Cyanidin-3-O-alpha-arabinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₀H₁₉O₁₀⁺
CH$EXACT_MASS: 419.362
CH$SMILES: O[C@H]1CO[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17?,18?,20-/m0/s1
CH$LINK: INCHIKEY KUCVMQMKRICXJC-VLNXYBQZSA-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 3.01375
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 419.0967247

PK$SPLASH: splash10-000i-0890000000-5903890c2ad1c1eea3bd
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  65.03803 45.0 45
  68.99556 30.0 30
  73.01858 36.0 36
  79.05282 44.0 44
  82.03735 23.0 23
  107.08495 23.0 23
  109.01923 58.0 58
  109.02897 79.0 79
  115.05556 38.0 38
  117.06738 48.0 48
  121.01975 21.0 21
  121.02594 44.0 44
  123.0436 48.0 48
  128.0547 31.0 31
  128.06726 45.0 45
  129.06352 102.0 102
  129.07912 36.0 36
  130.06044 25.0 25
  134.47472 23.0 23
  137.0193 270.0 270
  137.02861 25.0 25
  138.03058 36.0 36
  139.05209 41.0 41
  141.07193 35.0 35
  141.07986 26.0 26
  143.03371 46.0 46
  143.05278 46.0 46
  147.02766 34.0 34
  147.04781 152.0 152
  149.02324 38.0 38
  157.06606 130.0 130
  157.68468 21.0 21
  160.03645 25.0 25
  161.06847 28.0 28
  162.01643 33.0 33
  165.00835 24.0 24
  165.02385 58.0 58
  167.04121 23.0 23
  167.05127 29.0 29
  171.04225 84.0 84
  173.05397 33.0 33
  173.06371 21.0 21
  175.02136 34.0 34
  175.02878 29.0 29
  175.04065 39.0 39
  177.01588 21.0 21
  178.02489 21.0 21
  184.77425 35.0 35
  185.06013 149.0 149
  187.03783 25.0 25
  190.05667 41.0 41
  199.04007 34.0 34
  200.0405 38.0 38
  202.06825 23.0 23
  203.06894 31.0 31
  205.05049 34.0 34
  211.46637 30.0 30
  212.03802 49.0 49
  213.03192 35.0 35
  213.05313 324.0 324
  214.06076 34.0 34
  216.02861 21.0 21
  216.04649 29.0 29
  222.84758 29.0 29
  223.03636 36.0 36
  223.28571 41.0 41
  224.04419 30.0 30
  230.06194 38.0 38
  231.04689 35.0 35
  231.06087 73.0 73
  231.07082 39.0 39
  241.0029 28.0 28
  241.04732 56.0 56
  242.04903 51.0 51
  242.81841 33.0 33
  243.0569 35.0 35
  243.06984 26.0 26
  244.06837 21.0 21
  251.02322 26.0 26
  259.02478 34.0 34
  269.03268 28.0 28
  287.05573 1000.0 999
  287.0863 63.0 63
  288.04987 25.0 25
  288.07095 68.0 68
//