ACCESSION: MSBNK-RIKEN-PR306117
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$SPLASH: splash10-0673-0920000000-0fbd54b61b82c3863b16
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  63.02237 154.0 154
  77.03721 176.0 176
  83.01176 160.0 160
  91.01579 154.0 154
  93.02957 122.0 122
  105.02994 213.0 213
  108.02123 106.0 106
  109.0263 261.0 261
  117.03224 1000.0 999
  118.02901 96.0 96
  129.02956 207.0 207
  130.03831 218.0 218
  131.0504 197.0 197
  133.02699 112.0 112
  135.04736 106.0 106
  136.00897 154.0 154
  137.01935 133.0 133
  141.06902 106.0 106
  143.04977 649.0 648
  143.05656 138.0 138
  145.02449 351.0 351
  145.03343 138.0 138
  151.01021 144.0 144
  154.04134 234.0 234
  155.04892 181.0 181
  155.05533 165.0 165
  156.05107 133.0 133
  156.06355 319.0 319
  157.0318 133.0 133
  158.03798 149.0 149
  159.04001 229.0 229
  160.04576 144.0 144
  161.01968 117.0 117
  164.0015 106.0 106
  165.01367 149.0 149
  167.04443 154.0 154
  168.05833 181.0 181
  169.03467 96.0 96
  171.03793 96.0 96
  175.03683 106.0 106
  183.04764 399.0 399
  195.0509 133.0 133
  201.04868 309.0 309
  201.05942 149.0 149
  213.06058 101.0 101
  215.0294 181.0 181
  238.01901 106.0 106
  239.03491 96.0 96
  240.04381 117.0 117
  243.03613 101.0 101
  255.04041 309.0 309
  256.03433 106.0 106
  267.02612 154.0 154
  285.03436 287.0 287
  285.04471 457.0 457
//