ACCESSION: MSBNK-RIKEN-PR303200
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$SPLASH: splash10-004i-4900000000-702c18935faff485bc07
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  65.0323 73.0 73
  65.03805 135.0 135
  65.04391 20.0 20
  65.06053 20.0 20
  65.33517 29.0 29
  67.39926 20.0 20
  68.98025 45.0 45
  68.9991 63.0 63
  71.72794 20.0 20
  75.01388 28.0 28
  77.01544 29.0 29
  77.03806 908.0 907
  78.03696 29.0 29
  91.05648 48.0 48
  93.02682 70.0 70
  93.03537 276.0 276
  94.03556 75.0 75
  101.02631 27.0 27
  101.03414 66.0 66
  101.04002 87.0 87
  102.04175 37.0 37
  102.05021 153.0 153
  103.0503 64.0 64
  103.05759 20.0 20
  104.0572 32.0 32
  121.01487 25.0 25
  121.02583 312.0 312
  121.03736 28.0 28
  125.04076 33.0 33
  126.04769 65.0 65
  127.05 22.0 22
  128.06113 37.0 37
  129.03275 1000.0 999
  130.0345 51.0 51
  134.05144 28.0 28
  139.05713 33.0 33
  149.03227 39.0 39
  150.03758 49.0 49
  150.04839 175.0 175
  151.05144 168.0 168
  151.0591 37.0 37
  152.03123 25.0 25
  152.05779 281.0 281
  152.06726 124.0 124
  153.06107 27.0 27
  153.07692 27.0 27
  165.06569 145.0 145
  165.07304 247.0 247
  166.07822 27.0 27
  167.07632 35.0 35
  176.05568 110.0 110
  176.0659 81.0 81
  177.07527 21.0 21
  178.07454 73.0 73
  178.082 50.0 50
  179.08078 27.0 27
  181.06081 28.0 28
  188.71649 35.0 35
  200.54135 63.0 63
  223.03381 19.0 19
  223.0587 71.0 71
  223.07555 239.0 239
//