ACCESSION: MSBNK-RIKEN-PR303176
RECORD_TITLE: Flavone; 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$NAME: Flavone
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₂
CH$EXACT_MASS: 222.243
CH$SMILES: O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
CH$LINK: INCHIKEY VHBFFQKBGNRLFZ-UHFFFAOYSA-N

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 7.751167
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 223.075356

PK$SPLASH: splash10-004i-6900000000-c4fc91e0b001afc2e010
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.02222 19.0 19
  51.06316 27.0 27
  65.03088 37.0 37
  65.03809 348.0 348
  65.04239 99.0 99
  66.00815 25.0 25
  68.99983 15.0 15
  75.02046 16.0 16
  76.02979 29.0 29
  77.03866 1000.0 999
  78.03554 25.0 25
  78.04228 70.0 70
  90.0092 25.0 25
  92.99702 45.0 45
  93.02315 21.0 21
  93.03231 130.0 130
  93.03631 66.0 66
  94.04195 43.0 43
  94.18671 16.0 16
  99.02321 23.0 23
  101.03314 59.0 59
  101.03867 119.0 119
  102.04534 22.0 22
  103.01258 25.0 25
  103.05292 217.0 217
  104.0559 21.0 21
  105.03168 99.0 99
  115.05661 37.0 37
  121.0283 101.0 101
  122.02471 17.0 17
  122.02979 22.0 22
  125.04462 17.0 17
  126.04493 62.0 62
  129.03197 537.0 536
  141.06717 37.0 37
  150.03612 56.0 56
  150.04616 101.0 101
  151.05042 96.0 96
  151.05949 53.0 53
  151.61557 16.0 16
  152.06445 125.0 125
  153.0313 27.0 27
  164.06206 71.0 71
  165.0551 74.0 74
  165.06779 106.0 106
  165.07558 67.0 67
  166.05978 27.0 27
  166.07639 86.0 86
  167.07396 20.0 20
  175.05457 31.0 31
  176.05624 118.0 118
  176.06567 133.0 133
  177.07076 51.0 51
  178.07193 72.0 72
  178.08588 56.0 56
  205.06773 25.0 25
  223.07994 47.0 47
//