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MassBank Record: MSBNK-RIKEN-PR307099

Chrysin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR307099
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.375134
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 253.05063234783

PK$SPLASH: splash10-00kf-1910000000-5cdd1c13f8ca077222bc
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  62.32578 8.0 8
  63.02412 215.0 215
  64.02261 10.0 10
  65.00142 58.0 58
  65.86801 10.0 10
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  77.03819 62.0 62
  79.0178 50.0 50
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  101.03883 136.0 136
  101.04842 10.0 10
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  102.04506 26.0 26
  107.01191 342.0 342
  108.0178 9.0 9
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  116.06171 12.0 12
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  119.04855 428.0 428
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  127.05524 8.0 8
  128.06686 11.0 11
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  129.06741 11.0 11
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  157.32095 8.0 8
  165.07024 82.0 82
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  197.05669 8.0 8
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  208.04926 42.0 42
  208.0602 17.0 17
  209.05942 101.0 101
  210.06422 38.0 38
  211.02666 8.0 8
  211.03606 34.0 34
  211.06215 8.0 8
  212.0417 12.0 12
  250.18237 12.0 12
  253.03571 23.0 23
  253.05341 268.0 268
//

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