ACCESSION: MSBNK-RIKEN-PR303188
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$SPLASH: splash10-0fb9-5900000000-71142c3e941bcd03614e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  51.18163 32.0 32
  65.02283 33.0 33
  65.03896 370.0 370
  68.99624 19.0 19
  71.02275 30.0 30
  75.02134 52.0 52
  77.0379 1000.0 999
  78.04268 51.0 51
  91.82709 16.0 16
  93.0043 45.0 45
  93.03275 350.0 350
  101.03658 156.0 156
  101.04267 78.0 78
  103.04508 17.0 17
  103.05522 250.0 250
  105.02721 28.0 28
  115.05531 21.0 21
  121.029 336.0 336
  122.02966 35.0 35
  126.04275 26.0 26
  128.0654 18.0 18
  129.01587 20.0 20
  129.03104 392.0 392
  129.03769 202.0 202
  129.06355 17.0 17
  139.05679 28.0 28
  140.06172 37.0 37
  150.04605 52.0 52
  151.04601 82.0 82
  151.05858 20.0 20
  152.06094 506.0 505
  153.05705 46.0 46
  153.06636 17.0 17
  164.05486 18.0 18
  164.06264 18.0 18
  165.04953 16.0 16
  165.06374 81.0 81
  165.07076 83.0 83
  166.07738 107.0 107
  166.26085 19.0 19
  167.07332 23.0 23
  167.08586 46.0 46
  175.06433 32.0 32
  176.06477 171.0 171
  177.06453 83.0 83
  177.07317 42.0 42
  177.0804 22.0 22
  178.05196 38.0 38
  178.08087 95.0 95
  223.07195 19.0 19
  223.08603 32.0 32
//