ACCESSION: MSBNK-RIKEN-PR306081
RECORD_TITLE: Cyanidin; 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$NAME: Cyanidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C₁₅H₁₁O₆⁺
CH$EXACT_MASS: 287.247
CH$SMILES: OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
CH$LINK: INCHIKEY VEVZSMAEJFVWIL-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 6.012067
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 285.03991301576

PK$SPLASH: splash10-000i-0390000000-bcb3b5c60f4a1d477413
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  93.03559 21.0 21
  105.0365 13.0 13
  108.01939 11.0 11
  109.02907 23.0 23
  109.03435 10.0 10
  117.03296 37.0 37
  117.03954 11.0 11
  133.03085 22.0 22
  135.01498 23.0 23
  141.0302 11.0 11
  155.04523 23.0 23
  155.05281 28.0 28
  156.05911 11.0 11
  159.04428 13.0 13
  161.06592 12.0 12
  164.01103 10.0 10
  167.04703 16.0 16
  169.06929 29.0 29
  182.03404 24.0 24
  186.0625 22.0 22
  187.0285 11.0 11
  190.05966 16.0 16
  195.04428 10.0 10
  211.03601 37.0 37
  213.05438 25.0 25
  214.02446 13.0 13
  229.05084 23.0 23
  239.04178 12.0 12
  243.0274 13.0 13
  283.02832 10.0 10
  285.03937 1000.0 999
//