ACCESSION: MSBNK-RIKEN-PR303081
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$SPLASH: splash10-0ufr-0981000000-728c6d638353e228e61a
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  93.06522 46.0 46
  95.04738 40.0 40
  105.03574 119.0 119
  107.01008 35.0 35
  110.03672 81.0 81
  111.0049 40.0 40
  111.45818 71.0 71
  120.33148 42.0 42
  121.02378 71.0 71
  122.03342 42.0 42
  122.32494 54.0 54
  131.04912 38.0 38
  133.05986 52.0 52
  135.0377 71.0 71
  136.01451 69.0 69
  137.01233 165.0 165
  137.0253 523.0 522
  138.03499 60.0 60
  139.02165 56.0 56
  145.03902 42.0 42
  151.72847 48.0 48
  153.0043 71.0 71
  153.01689 540.0 539
  156.05231 44.0 44
  157.06221 44.0 44
  158.05927 42.0 42
  159.04546 98.0 98
  161.05841 81.0 81
  163.02705 35.0 35
  165.00003 50.0 50
  165.01987 477.0 477
  166.0285 115.0 115
  173.05817 77.0 77
  177.01538 44.0 44
  179.03087 106.0 106
  183.03963 38.0 38
  183.05009 48.0 48
  186.03244 56.0 56
  187.02185 100.0 100
  187.03488 100.0 100
  188.03906 48.0 48
  193.06345 65.0 65
  195.0248 71.0 71
  201.04651 229.0 229
  201.05455 425.0 425
  201.06618 142.0 142
  202.05383 94.0 94
  206.05232 35.0 35
  211.02899 46.0 46
  211.05482 48.0 48
  212.05176 65.0 65
  213.0545 119.0 119
  215.02182 75.0 75
  215.03127 56.0 56
  217.05513 60.0 60
  219.03351 48.0 48
  219.0433 77.0 77
  228.04065 119.0 119
  228.94933 35.0 35
  229.03304 152.0 152
  229.05061 1000.0 999
  230.04054 69.0 69
  230.05264 42.0 42
  230.06537 104.0 104
  231.04704 42.0 42
  231.07225 71.0 71
  233.04674 60.0 60
  239.03378 44.0 44
  245.03749 38.0 38
  248.04803 52.0 52
  256.04068 42.0 42
  257.02237 50.0 50
  257.0452 58.0 58
  258.0535 69.0 69
  262.03934 40.0 40
  274.02585 50.0 50
  284.97205 44.0 44
  285.02325 56.0 56
  285.05005 115.0 115
  292.0369 40.0 40
  296.42819 48.0 48
  302.99875 52.0 52
  303.04587 562.0 561
  303.06467 108.0 108
//