ACCESSION: MSBNK-RIKEN-PR306743
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.3731
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 301.03482761576

PK$SPLASH: splash10-0zfr-1910000000-2cfa934da0047053cade
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.03308 47.0 47
  65.00214 191.0 191
  83.01334 256.0 256
  93.03084 47.0 47
  105.03064 88.0 88
  105.52948 47.0 47
  107.01418 421.0 421
  108.01531 144.0 144
  108.02103 153.0 153
  108.98779 84.0 84
  109.02766 193.0 193
  116.02449 70.0 70
  117.03413 60.0 60
  121.02589 202.0 202
  121.03182 170.0 170
  122.034 121.0 121
  125.02029 47.0 47
  129.03622 49.0 49
  132.44212 56.0 56
  133.01819 47.0 47
  136.01413 51.0 51
  136.04401 49.0 49
  143.04202 47.0 47
  146.03101 65.0 65
  150.00137 81.0 81
  151.00256 1000.0 999
  152.00308 140.0 140
  153.03661 58.0 58
  157.06848 42.0 42
  159.04593 112.0 112
  161.01686 42.0 42
  162.03104 60.0 60
  162.99942 95.0 95
  163.0383 160.0 160
  164.0108 74.0 74
  165.01213 70.0 70
  165.02214 67.0 67
  171.05029 53.0 53
  172.00211 47.0 47
  176.01196 77.0 77
  182.03506 53.0 53
  190.99478 47.0 47
  211.0349 79.0 79
  214.02493 65.0 65
  227.0294 163.0 163
  237.03299 44.0 44
  244.02234 49.0 49
  271.02762 49.0 49
  282.00568 47.0 47
//