ACCESSION: MSBNK-RIKEN-PR302471
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$SPLASH: splash10-0udr-0940000000-556ee90f48d5a9fd1070
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.03607 70.0 70
  67.01739 54.0 54
  106.03668 52.0 52
  107.05077 210.0 210
  108.04769 59.0 59
  109.0263 68.0 68
  111.00523 163.0 163
  111.01151 133.0 133
  113.51125 38.0 38
  115.05332 63.0 63
  121.02888 226.0 226
  122.02847 68.0 68
  127.05389 65.0 65
  129.03131 74.0 74
  137.01547 65.0 65
  137.02614 63.0 63
  145.06345 47.0 47
  147.04858 59.0 59
  150.02864 63.0 63
  153.01852 1000.0 999
  154.02147 47.0 47
  157.05809 43.0 43
  158.07005 108.0 108
  161.05518 99.0 99
  165.01872 99.0 99
  166.00595 38.0 38
  166.0177 133.0 133
  166.02989 47.0 47
  169.05853 45.0 45
  169.07037 47.0 47
  171.04767 149.0 149
  172.04135 41.0 41
  173.01511 47.0 47
  175.01439 65.0 65
  175.04216 172.0 172
  175.07195 56.0 56
  184.74014 47.0 47
  185.06354 133.0 133
  186.05116 45.0 45
  186.45477 38.0 38
  189.04842 79.0 79
  190.05798 54.0 54
  194.34218 41.0 41
  201.05295 41.0 41
  213.04881 56.0 56
  216.04324 68.0 68
  231.06615 45.0 45
  231.07628 61.0 61
  241.05371 124.0 124
  258.04785 115.0 115
  258.06387 151.0 151
  259.05032 106.0 106
  259.0592 41.0 41
  269.04514 88.0 88
  286.26044 45.0 45
  287.0542 995.0 994
//