ACCESSION: MSBNK-RIKEN-PR302447
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 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 6.022717
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 287.0544659

PK$SPLASH: splash10-0f79-0960000000-7b61e39a8313ff3f8c59
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  69.00254 49.0 49
  79.05512 73.0 73
  93.03155 38.0 38
  103.99503 49.0 49
  106.0499 69.0 69
  114.97498 36.0 36
  118.73403 36.0 36
  121.02873 472.0 472
  125.02322 34.0 34
  128.05682 38.0 38
  133.02977 103.0 103
  135.04491 73.0 73
  136.01555 67.0 67
  137.02409 223.0 223
  138.02431 47.0 47
  138.92265 73.0 73
  147.04269 40.0 40
  153.01854 1000.0 999
  154.00943 65.0 65
  154.02379 53.0 53
  157.05814 34.0 34
  157.06766 261.0 261
  161.06085 55.0 55
  165.02095 352.0 352
  169.06844 43.0 43
  169.15845 34.0 34
  171.0434 51.0 51
  173.05542 34.0 34
  182.54068 36.0 36
  189.05391 61.0 61
  197.05661 47.0 47
  203.07225 107.0 107
  204.04002 61.0 61
  209.94838 61.0 61
  213.05482 253.0 253
  214.05672 45.0 45
  215.0722 57.0 57
  217.04607 57.0 57
  223.9583 38.0 38
  229.05092 107.0 107
  230.05051 40.0 40
  231.05872 109.0 109
  231.07104 69.0 69
  232.04433 47.0 47
  240.99956 77.0 77
  242.05502 97.0 97
  244.02985 43.0 43
  258.05585 59.0 59
  258.06467 43.0 43
  285.04868 178.0 178
  287.00323 34.0 34
  287.05551 804.0 803
//