ACCESSION: MSBNK-RIKEN-PR303397
RECORD_TITLE: Chrysin; 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$NAME: Chrysin
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: INCHIKEY RTIXKCRFFJGDFG-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 7.369067
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 255.0651853

PK$SPLASH: splash10-0pb9-0960000000-4816bd1ca8abe1cee93b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  67.01792 68.0 68
  68.99709 67.0 67
  77.03762 11.0 11
  77.0428 5.0 5
  81.03585 6.0 6
  91.01758 6.0 6
  97.02494 5.0 5
  103.05415 185.0 185
  104.0572 25.0 25
  105.03367 107.0 107
  106.03551 9.0 9
  109.02824 7.0 7
  110.99693 9.0 9
  111.00774 25.0 25
  115.0584 6.0 6
  125.02281 13.0 13
  129.03384 138.0 138
  129.06369 7.0 7
  130.03835 5.0 5
  135.00879 7.0 7
  139.05531 17.0 17
  140.05872 6.0 6
  141.0674 8.0 8
  147.04478 102.0 102
  148.04861 14.0 14
  152.05734 25.0 25
  152.06537 40.0 40
  153.01849 807.0 806
  153.06895 52.0 52
  154.0219 80.0 80
  155.02592 7.0 7
  157.06471 7.0 7
  167.04996 5.0 5
  169.06651 7.0 7
  171.04181 11.0 11
  171.04932 11.0 11
  181.06596 28.0 28
  186.06728 18.0 18
  187.07487 42.0 42
  209.06039 98.0 98
  210.06444 7.0 7
  211.07771 6.0 6
  213.0536 57.0 57
  213.0631 23.0 23
  214.06273 5.0 5
  227.07063 6.0 6
  237.05444 27.0 27
  255.02225 6.0 6
  255.06599 1000.0 999
//