ACCESSION: MSBNK-RIKEN-PR303061
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$SPLASH: splash10-0udi-0892000000-8f9baff04e6ec8735f34
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  67.01698 39.0 39
  68.99742 34.0 34
  69.03274 59.0 59
  81.03288 33.0 33
  93.02943 41.0 41
  93.03603 66.0 66
  97.02962 39.0 39
  105.03181 36.0 36
  107.00561 38.0 38
  109.02612 71.0 71
  111.00713 34.0 34
  111.01349 28.0 28
  115.32993 43.0 43
  121.02994 82.0 82
  123.03509 126.0 126
  127.0308 76.0 76
  131.04759 34.0 34
  134.03183 59.0 59
  136.02205 33.0 33
  137.02466 438.0 438
  138.02173 46.0 46
  145.05977 30.0 30
  151.04112 54.0 54
  153.01175 297.0 297
  153.01869 397.0 397
  154.03333 67.0 67
  155.0513 39.0 39
  161.05829 38.0 38
  163.03889 33.0 33
  165.01292 171.0 171
  165.02672 51.0 51
  165.04749 43.0 43
  167.02702 30.0 30
  171.03976 46.0 46
  173.06847 74.0 74
  177.02676 103.0 103
  177.05908 36.0 36
  179.0338 71.0 71
  183.03629 34.0 34
  183.04471 39.0 39
  185.05988 76.0 76
  187.03706 158.0 158
  189.01781 34.0 34
  191.043 49.0 49
  192.07085 46.0 46
  201.0461 41.0 41
  201.05641 278.0 278
  201.06381 107.0 107
  202.05252 94.0 94
  204.03973 34.0 34
  213.04839 49.0 49
  213.05815 33.0 33
  217.05486 31.0 31
  219.019 33.0 33
  219.0625 74.0 74
  228.03908 95.0 95
  228.05267 28.0 28
  229.04959 939.0 938
  229.56601 28.0 28
  230.03728 33.0 33
  230.05109 122.0 122
  230.06429 49.0 49
  232.0372 28.0 28
  233.21718 28.0 28
  239.0379 80.0 80
  241.05824 33.0 33
  243.02483 34.0 34
  247.04932 44.0 44
  247.06619 48.0 48
  257.04349 537.0 536
  258.03848 69.0 69
  258.05359 36.0 36
  261.04697 36.0 36
  268.04465 33.0 33
  274.04709 156.0 156
  276.05453 31.0 31
  285.02676 46.0 46
  285.04431 103.0 103
  303.0278 44.0 44
  303.05096 1000.0 999
//