ACCESSION: MSBNK-RIKEN-PR306140
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$SPLASH: splash10-0a59-0920000000-adb822dcbf6560f3d20f
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  91.01991 137.0 137
  92.02226 109.0 109
  93.03235 656.0 655
  105.03175 137.0 137
  108.02049 131.0 131
  109.02818 148.0 148
  117.02819 115.0 115
  117.03409 311.0 311
  120.02252 109.0 109
  129.04974 109.0 109
  131.04163 224.0 224
  131.04944 284.0 284
  133.02267 120.0 120
  134.0016 131.0 131
  134.02721 148.0 148
  134.70262 180.0 180
  137.02029 104.0 104
  143.04955 142.0 142
  145.02963 443.0 443
  145.06412 120.0 120
  145.06978 251.0 251
  146.03493 257.0 257
  147.04002 169.0 169
  154.03926 246.0 246
  154.04845 202.0 202
  155.04274 219.0 219
  156.05888 344.0 344
  157.02147 142.0 142
  157.06396 454.0 454
  158.03461 109.0 109
  159.04144 557.0 556
  160.0399 98.0 98
  161.01108 109.0 109
  164.01193 115.0 115
  167.04591 333.0 333
  167.05298 120.0 120
  168.05342 492.0 492
  169.07388 148.0 148
  171.04381 126.0 126
  183.04102 1000.0 999
  184.04089 137.0 137
  185.07603 230.0 230
  187.04855 104.0 104
  188.04343 98.0 98
  195.03391 98.0 98
  211.03601 492.0 492
  219.03554 180.0 180
  227.02299 235.0 235
  227.037 208.0 208
  239.03194 475.0 475
  243.03513 120.0 120
  255.02374 459.0 459
  258.03809 131.0 131
  267.0213 126.0 126
  285.03983 115.0 115
//