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MassBank Record: MSBNK-RIKEN-PR303256

Cyanidin-3-O-alpha-arabinoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR303256
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$SPLASH: splash10-000i-0790000000-876c87aa03db7eb8c20e
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  65.03901 24.0 24
  90.69429 23.0 23
  97.02957 47.0 47
  103.05093 24.0 24
  106.03941 19.0 19
  107.01309 24.0 24
  109.02851 61.0 61
  115.05286 60.0 60
  121.02534 105.0 105
  122.03768 30.0 30
  127.84126 23.0 23
  128.06099 19.0 19
  129.06902 37.0 37
  132.05197 25.0 25
  136.99884 28.0 28
  137.02429 116.0 116
  139.05447 47.0 47
  141.06989 78.0 78
  143.03706 17.0 17
  143.05592 18.0 18
  144.04343 28.0 28
  145.04054 32.0 32
  150.03334 16.0 16
  155.04695 45.0 45
  157.05144 24.0 24
  157.06281 58.0 58
  158.46194 32.0 32
  163.04126 19.0 19
  165.01114 26.0 26
  168.04939 73.0 73
  168.06119 37.0 37
  171.03224 31.0 31
  171.05179 25.0 25
  172.05727 24.0 24
  173.06184 26.0 26
  175.03238 33.0 33
  175.07365 23.0 23
  177.01343 38.0 38
  177.04689 27.0 27
  183.03748 27.0 27
  184.0498 84.0 84
  184.05507 33.0 33
  185.05354 28.0 28
  185.06558 105.0 105
  186.06209 33.0 33
  189.05194 34.0 34
  195.01862 17.0 17
  195.04416 21.0 21
  195.05287 20.0 20
  197.06044 19.0 19
  200.04497 16.0 16
  202.06575 40.0 40
  209.26662 25.0 25
  212.04582 20.0 20
  213.05606 190.0 190
  213.06998 23.0 23
  216.03168 29.0 29
  224.05702 38.0 38
  231.03627 44.0 44
  231.06047 160.0 160
  241.04807 63.0 63
  241.30453 23.0 23
  242.04724 48.0 48
  242.05904 20.0 20
  243.03528 20.0 20
  243.05113 32.0 32
  258.05328 24.0 24
  286.96002 30.0 30
  287.03271 115.0 115
  287.05487 1000.0 999
  287.09482 39.0 39
  288.03955 26.0 26
  288.05539 70.0 70
  288.07169 129.0 129
  289.05432 21.0 21
  289.10577 16.0 16
//

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