ACCESSION: MSBNK-RIKEN-PR303173
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$SPLASH: splash10-00fr-2920000000-70e3e08e2e923253e103
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.03841 88.0 88
  68.99774 6.0 6
  77.02423 5.0 5
  77.03867 337.0 337
  78.04158 31.0 31
  93.02042 7.0 7
  93.03376 267.0 267
  94.03754 18.0 18
  101.03687 10.0 10
  102.04893 6.0 6
  103.05431 381.0 381
  104.05248 5.0 5
  104.05973 20.0 20
  105.03341 48.0 48
  118.04163 8.0 8
  121.0039 13.0 13
  121.02781 707.0 706
  122.03004 53.0 53
  122.03587 19.0 19
  123.0344 9.0 9
  129.03348 431.0 431
  130.03673 61.0 61
  151.0536 26.0 26
  152.06203 183.0 183
  153.06525 33.0 33
  165.07047 181.0 181
  166.0676 16.0 16
  166.07625 59.0 59
  167.08449 176.0 176
  168.08217 8.0 8
  168.09042 19.0 19
  176.06128 55.0 55
  177.06935 84.0 84
  178.07819 363.0 363
  179.08138 76.0 76
  195.07832 6.0 6
  223.03508 6.0 6
  223.04688 9.0 9
  223.07523 1000.0 999
//