ACCESSION: MSBNK-RIKEN-PR303237
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$SPLASH: splash10-000i-0980000000-07a93782609630be20ce
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  94.0371 25.0 25
  96.0524 28.0 28
  96.96043 49.0 49
  105.07201 52.0 52
  109.02872 35.0 35
  109.0369 64.0 64
  110.03029 36.0 36
  121.02824 149.0 149
  124.04156 28.0 28
  127.04386 27.0 27
  127.05441 27.0 27
  129.07242 44.0 44
  131.42278 28.0 28
  137.00491 40.0 40
  137.01114 105.0 105
  137.01854 217.0 217
  137.02805 210.0 210
  138.01401 40.0 40
  141.0829 86.0 86
  142.04301 27.0 27
  143.04704 180.0 180
  146.06694 31.0 31
  149.01457 27.0 27
  149.02603 27.0 27
  150.01851 37.0 37
  157.0666 65.0 65
  157.07941 47.0 47
  159.0838 29.0 29
  161.06142 86.0 86
  164.04843 28.0 28
  164.99571 29.0 29
  166.0977 32.0 32
  167.05005 41.0 41
  168.05882 47.0 47
  171.0491 81.0 81
  172.04507 35.0 35
  173.05307 27.0 27
  175.01286 33.0 33
  175.02922 23.0 23
  184.05675 60.0 60
  185.06343 57.0 57
  186.06721 33.0 33
  188.04651 39.0 39
  189.05716 44.0 44
  201.0462 28.0 28
  201.0529 35.0 35
  204.07492 24.0 24
  205.05923 27.0 27
  213.04211 47.0 47
  213.05411 134.0 134
  213.06284 86.0 86
  214.05902 32.0 32
  216.03122 57.0 57
  216.04782 43.0 43
  218.04843 64.0 64
  231.06296 48.0 48
  231.07289 93.0 93
  232.06659 29.0 29
  241.04558 140.0 140
  242.04112 23.0 23
  242.04967 28.0 28
  253.05046 27.0 27
  269.0397 32.0 32
  287.02475 32.0 32
  287.05875 1000.0 999
  288.02255 32.0 32
  288.05676 137.0 137
  288.08505 47.0 47
  290.37616 27.0 27
//