ACCESSION: MSBNK-RIKEN-PR303071
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$SPLASH: splash10-0udi-0229000000-f61a46734b880ac64739
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.041 6.0 6
  68.99643 23.0 23
  81.03514 9.0 9
  95.08276 8.0 8
  107.04962 11.0 11
  111.01299 8.0 8
  121.02634 13.0 13
  123.04109 10.0 10
  129.07208 8.0 8
  135.04594 11.0 11
  137.01668 8.0 8
  145.03329 6.0 6
  149.01994 7.0 7
  150.0213 9.0 9
  152.97662 9.0 9
  153.01425 80.0 80
  155.04358 8.0 8
  155.0517 9.0 9
  158.23337 6.0 6
  164.99847 7.0 7
  165.01462 20.0 20
  165.02029 6.0 6
  173.05133 10.0 10
  183.04077 9.0 9
  187.13568 8.0 8
  189.63864 11.0 11
  201.04439 10.0 10
  201.05409 26.0 26
  204.03838 6.0 6
  228.04152 7.0 7
  229.02898 7.0 7
  229.04137 23.0 23
  229.05269 19.0 19
  230.04993 13.0 13
  230.05925 16.0 16
  238.06219 6.0 6
  239.02937 8.0 8
  242.69377 9.0 9
  246.04597 6.0 6
  247.0481 10.0 10
  248.19493 7.0 7
  257.03458 20.0 20
  257.0448 15.0 15
  258.05682 6.0 6
  258.38492 11.0 11
  274.04349 8.0 8
  275.04712 9.0 9
  275.07675 14.0 14
  277.03024 7.0 7
  285.047 10.0 10
  303.01544 16.0 16
  303.04932 1000.0 999
//