ACCESSION: MSBNK-RIKEN-PR303086
RECORD_TITLE: Delphinidin; 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$NAME: Delphinidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C₁₅H₁₁O₇⁺
CH$EXACT_MASS: 303.246
CH$SMILES: OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
CH$LINK: INCHIKEY JKHRCGUTYDNCLE-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 5.374817
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 303.0493805

PK$SPLASH: splash10-0a4i-2900000000-b6eb956ef1744c2b78d2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  68.99299 164.0 164
  71.01331 151.0 151
  81.04189 438.0 438
  89.03611 253.0 253
  90.03786 288.0 288
  91.02865 178.0 178
  93.03426 322.0 322
  96.02333 137.0 137
  103.04984 164.0 164
  105.03297 267.0 267
  107.01724 151.0 151
  107.04659 226.0 226
  109.02791 295.0 295
  110.02917 123.0 123
  115.04883 295.0 295
  115.05496 171.0 171
  117.02851 144.0 144
  117.0358 137.0 137
  118.04079 151.0 151
  121.02531 404.0 404
  121.03117 486.0 486
  122.02674 116.0 116
  122.03326 171.0 171
  123.04619 226.0 226
  126.04884 116.0 116
  127.04845 185.0 185
  128.05635 171.0 171
  131.05502 205.0 205
  137.02248 171.0 171
  138.01367 158.0 158
  139.5556 192.0 192
  144.05653 164.0 164
  145.07343 253.0 253
  146.06746 151.0 151
  153.00952 205.0 205
  153.01756 315.0 315
  155.01204 322.0 322
  155.0437 637.0 636
  155.05348 1000.0 999
  159.03601 178.0 178
  173.06285 253.0 253
  179.01828 205.0 205
  203.02844 432.0 432
  240.02165 185.0 185
  245.02922 123.0 123
//