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MassBank Record: PR303385

Chrysin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR303385
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0pb9-0950000000-bf0efdde11a77ced71d7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  67.01839 83.0 83
  68.99777 71.0 71
  77.0377 11.0 11
  79.01508 6.0 6
  81.03368 7.0 7
  91.0192 6.0 6
  97.03022 17.0 17
  103.05361 204.0 204
  104.05695 17.0 17
  105.03342 96.0 96
  107.00932 11.0 11
  109.02879 13.0 13
  111.00775 27.0 27
  115.0546 8.0 8
  125.01898 9.0 9
  125.02608 15.0 15
  129.03365 138.0 138
  130.03735 19.0 19
  139.05527 13.0 13
  141.07022 7.0 7
  147.04482 107.0 107
  148.04564 16.0 16
  151.05254 7.0 7
  152.06245 43.0 43
  153.01796 829.0 828
  153.06952 42.0 42
  154.02087 73.0 73
  154.07671 9.0 9
  155.02824 7.0 7
  157.06248 11.0 11
  167.05064 8.0 8
  171.02957 7.0 7
  171.04321 32.0 32
  181.06476 40.0 40
  182.06995 11.0 11
  186.06758 10.0 10
  187.06903 22.0 22
  187.08072 21.0 21
  188.08084 6.0 6
  199.07719 7.0 7
  209.05992 102.0 102
  210.06583 18.0 18
  213.05234 42.0 42
  214.05957 6.0 6
  227.06715 10.0 10
  237.05499 18.0 18
  255.02266 7.0 7
  255.06529 1000.0 999
//

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