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MassBank Record: MSBNK-RIKEN-PR303388

Chrysin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR303388
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$SPLASH: splash10-0ufr-2900000000-274fdb157eac4880529b
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.01649 50.0 50
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  102.04443 113.0 113
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  105.03381 153.0 153
  105.0434 24.0 24
  106.03401 38.0 38
  107.00969 34.0 34
  111.00435 30.0 30
  111.00912 25.0 25
  115.05542 148.0 148
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  125.02152 32.0 32
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  137.04608 44.0 44
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  139.02914 30.0 30
  139.04195 50.0 50
  139.05313 232.0 232
  139.06294 113.0 113
  140.05156 32.0 32
  147.04742 42.0 42
  149.03474 27.0 27
  150.0414 65.0 65
  151.05238 72.0 72
  151.06381 68.0 68
  152.06381 1000.0 999
  153.00873 56.0 56
  153.01785 366.0 366
  153.0304 58.0 58
  153.05888 122.0 122
  153.9183 21.0 21
  187.07437 24.0 24
  237.05014 32.0 32
//

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