ACCESSION: MSBNK-RIKEN-PR302459
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$SPLASH: splash10-000i-0290000000-1bf7f14f2414e3d10e54
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  109.02433 19.0 19
  117.03234 8.0 8
  133.02461 12.0 12
  137.00653 8.0 8
  137.01863 27.0 27
  137.02368 12.0 12
  142.04631 12.0 12
  147.04276 11.0 11
  153.00653 24.0 24
  153.01501 19.0 19
  153.02342 34.0 34
  153.60793 8.0 8
  157.05577 18.0 18
  163.00154 9.0 9
  165.01532 43.0 43
  171.04599 10.0 10
  185.06035 8.0 8
  199.04227 11.0 11
  213.05737 21.0 21
  218.05963 15.0 15
  222.20427 16.0 16
  231.05705 11.0 11
  231.07724 29.0 29
  241.05695 16.0 16
  245.03845 13.0 13
  251.04205 10.0 10
  257.05258 12.0 12
  258.06165 25.0 25
  286.85449 8.0 8
  286.98538 8.0 8
  287.0546 1000.0 999
//