ACCESSION: MSBNK-RIKEN-PR303101
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$SPLASH: splash10-0udi-0961000000-6f996421a0035a5a3912
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  69.00156 89.0 89
  77.04033 27.0 27
  81.03175 33.0 33
  94.03677 32.0 32
  105.03544 63.0 63
  109.02852 45.0 45
  110.03696 45.0 45
  112.01188 104.0 104
  115.05392 27.0 27
  117.07251 39.0 39
  121.02249 30.0 30
  121.03012 128.0 128
  123.03989 75.0 75
  131.04231 32.0 32
  131.0545 68.0 68
  133.06763 92.0 92
  137.02348 533.0 532
  137.42226 39.0 39
  140.97237 39.0 39
  143.04602 27.0 27
  144.04549 38.0 38
  145.06071 30.0 30
  145.07083 41.0 41
  149.02243 50.0 50
  152.98544 53.0 53
  153.0166 1000.0 999
  154.0195 72.0 72
  154.02907 47.0 47
  154.08452 51.0 51
  155.02086 26.0 26
  155.03882 27.0 27
  155.04625 48.0 48
  155.05629 116.0 116
  156.0442 33.0 33
  157.05287 33.0 33
  161.05049 51.0 51
  163.02997 32.0 32
  163.04543 57.0 57
  165.02135 217.0 217
  166.02162 104.0 104
  173.05809 84.0 84
  173.06622 50.0 50
  179.02769 95.0 95
  183.03574 77.0 77
  183.04814 92.0 92
  184.04971 48.0 48
  187.03355 74.0 74
  195.03313 27.0 27
  197.02711 41.0 41
  201.00789 42.0 42
  201.03467 44.0 44
  201.04922 119.0 119
  201.05928 68.0 68
  205.31548 27.0 27
  207.02261 62.0 62
  213.05392 93.0 93
  215.02757 51.0 51
  216.03416 30.0 30
  228.0405 99.0 99
  229.00229 84.0 84
  229.02701 89.0 89
  229.05217 703.0 702
  230.0452 99.0 99
  233.04874 50.0 50
  239.03271 42.0 42
  239.04851 33.0 33
  245.04808 39.0 39
  246.0605 32.0 32
  247.06621 27.0 27
  257.04608 458.0 458
  257.06366 105.0 105
  258.04172 167.0 167
  258.77429 26.0 26
  263.15393 26.0 26
  266.99396 45.0 45
  274.04736 66.0 66
  275.05518 74.0 74
  285.03497 27.0 27
  303.00687 75.0 75
  303.0455 378.0 378
  303.06024 44.0 44
//