ACCESSION: MSBNK-RIKEN-PR303408
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$SPLASH: splash10-0pb9-0950000000-b65e77cf1e9fb98d3148
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  67.01916 83.0 83
  68.99062 9.0 9
  68.99812 56.0 56
  77.03851 20.0 20
  81.03168 6.0 6
  91.01729 5.0 5
  102.04567 6.0 6
  103.05447 227.0 227
  104.05572 28.0 28
  105.01781 7.0 7
  105.034 86.0 86
  106.03764 13.0 13
  107.0146 6.0 6
  109.02956 11.0 11
  111.00371 8.0 8
  111.0102 39.0 39
  115.05539 8.0 8
  125.02274 27.0 27
  129.03394 115.0 115
  130.0396 12.0 12
  139.05626 28.0 28
  141.06731 6.0 6
  147.04477 97.0 97
  148.04677 13.0 13
  151.05478 9.0 9
  152.06096 60.0 60
  153.01775 743.0 742
  153.06689 63.0 63
  154.02245 69.0 69
  154.06958 7.0 7
  155.02637 16.0 16
  157.06419 7.0 7
  167.04915 8.0 8
  171.04068 23.0 23
  171.04941 12.0 12
  181.06407 43.0 43
  182.07275 7.0 7
  186.06511 10.0 10
  187.07014 34.0 34
  187.07832 26.0 26
  188.06941 6.0 6
  199.07594 10.0 10
  199.08876 5.0 5
  209.03619 11.0 11
  209.05891 93.0 93
  210.05458 8.0 8
  210.06425 10.0 10
  213.05331 62.0 62
  214.06009 10.0 10
  227.07025 9.0 9
  237.05516 24.0 24
  255.02432 5.0 5
  255.06491 1000.0 999
//