ACCESSION: MSBNK-RIKEN-PR306129
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$SPLASH: splash10-000i-0290000000-3766f86d9217e2451ae3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  107.01314 12.0 12
  109.02717 19.0 19
  113.04123 11.0 11
  117.02646 11.0 11
  117.03468 8.0 8
  120.05373 12.0 12
  124.01141 13.0 13
  129.02785 12.0 12
  131.05528 11.0 11
  145.03122 11.0 11
  150.99962 8.0 8
  155.04781 9.0 9
  157.05931 9.0 9
  157.06625 11.0 11
  159.0368 9.0 9
  160.04413 9.0 9
  165.01775 10.0 10
  168.05496 13.0 13
  169.06558 13.0 13
  169.07339 9.0 9
  171.04997 9.0 9
  172.04526 14.0 14
  184.0425 12.0 12
  184.05283 11.0 11
  186.02882 10.0 10
  195.04251 12.0 12
  195.05109 11.0 11
  211.04002 8.0 8
  227.03156 21.0 21
  229.05067 23.0 23
  239.03674 9.0 9
  241.02963 12.0 12
  241.05403 12.0 12
  243.03011 13.0 13
  257.03769 14.0 14
  268.05273 11.0 11
  283.01596 13.0 13
  284.043 13.0 13
  285.04156 1000.0 999
//