ACCESSION: MSBNK-RIKEN-PR303066
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$SPLASH: splash10-0ar0-1910000000-1dc57bde3b124175e15b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.01673 158.0 158
  77.03207 128.0 128
  77.04099 158.0 158
  79.00545 226.0 226
  105.03286 263.0 263
  105.06624 218.0 218
  108.05654 128.0 128
  109.02745 241.0 241
  115.05383 1000.0 999
  117.06677 203.0 203
  121.03111 128.0 128
  126.044 173.0 173
  127.04168 256.0 256
  128.06815 271.0 271
  136.01756 158.0 158
  137.02493 301.0 301
  141.32791 143.0 143
  143.04808 128.0 128
  153.01767 158.0 158
  153.02661 226.0 226
  155.04593 519.0 518
  155.05414 150.0 150
  164.03775 150.0 150
  173.01273 173.0 173
  179.03931 128.0 128
  182.02463 226.0 226
  183.03487 135.0 135
  183.04445 135.0 135
  184.05295 150.0 150
  187.03642 150.0 150
  203.02753 188.0 188
  211.02931 203.0 203
  219.03679 158.0 158
  285.04715 211.0 211
  303.03256 165.0 165
//