ACCESSION: MSBNK-RIKEN-PR306093
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$SPLASH: splash10-052f-1910000000-cd5c43b7bc824cea490a
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  92.02407 153.0 153
  92.99218 153.0 153
  93.0298 109.0 109
  93.03709 393.0 393
  95.01125 115.0 115
  107.00739 180.0 180
  107.01347 306.0 306
  115.05772 104.0 104
  119.02039 115.0 115
  120.02111 208.0 208
  121.02676 137.0 137
  123.00961 180.0 180
  129.03204 115.0 115
  133.03189 104.0 104
  135.04533 104.0 104
  136.01434 279.0 279
  139.05109 142.0 142
  141.03406 137.0 137
  141.07326 115.0 115
  143.04886 1000.0 999
  143.22372 98.0 98
  144.05406 158.0 158
  145.02919 109.0 109
  152.00536 164.0 164
  154.03979 115.0 115
  155.03738 131.0 131
  155.05133 219.0 219
  156.05206 268.0 268
  157.02988 126.0 126
  157.06377 197.0 197
  159.0388 142.0 142
  159.04935 339.0 339
  161.01842 98.0 98
  161.06129 137.0 137
  162.99713 186.0 186
  163.00278 120.0 120
  167.04688 109.0 109
  169.0621 109.0 109
  169.07545 224.0 224
  171.0408 262.0 262
  173.05377 109.0 109
  183.04739 148.0 148
  184.05305 191.0 191
  185.05724 158.0 158
  187.03558 109.0 109
  188.04518 104.0 104
  191.0311 164.0 164
  195.0529 126.0 126
  211.03729 142.0 142
  212.03947 109.0 109
  213.01093 208.0 208
  214.0228 137.0 137
  215.0266 164.0 164
  227.02541 109.0 109
  228.04163 219.0 219
  239.03526 98.0 98
  240.04333 98.0 98
  269.03879 120.0 120
  285.02689 104.0 104
//