ACCESSION: MSBNK-RIKEN-PR306925
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$SMILES: OC1COC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O
CH$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
CH$LINK: INCHIKEY KUCVMQMKRICXJC-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.026517
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 417.08217171576

PK$SPLASH: splash10-001i-0190000000-4aa169d28c7d3a684c4e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  94.77128 39.0 39
  108.01965 39.0 39
  125.02702 24.0 24
  143.05257 34.0 34
  147.03865 27.0 27
  171.40884 24.0 24
  182.03844 30.0 30
  184.04501 25.0 25
  186.04826 21.0 21
  196.0471 39.0 39
  200.0704 44.0 44
  211.03537 28.0 28
  211.04463 24.0 24
  212.03757 33.0 33
  212.05435 36.0 36
  213.04044 28.0 28
  227.02846 55.0 55
  239.0298 24.0 24
  240.03749 21.0 21
  255.019 27.0 27
  255.03333 24.0 24
  256.02542 28.0 28
  256.03735 68.0 68
  256.23367 26.0 26
  257.04742 25.0 25
  271.05872 23.0 23
  283.03159 24.0 24
  284.03262 1000.0 999
  285.03671 299.0 299
  286.03467 51.0 51
  287.03513 30.0 30
  288.30884 21.0 21
  297.04071 31.0 31
  381.38837 43.0 43
  417.07852 93.0 93
  417.10916 31.0 31
//