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MassBank Record: MSBNK-RIKEN-PR302507

Flavanone; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR302507
RECORD_TITLE: Flavanone; 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$NAME: Flavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C15H12O2
CH$EXACT_MASS: 224.259
CH$SMILES: O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-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 8.504216
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 225.0910061

PK$SPLASH: splash10-00b9-0790000000-7f5ed0092c9b72e8a962
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.03938 7.0 7
  93.03291 48.0 48
  103.05406 54.0 54
  103.05959 39.0 39
  120.99673 6.0 6
  121.00858 6.0 6
  121.02825 516.0 515
  122.02388 8.0 8
  122.0344 17.0 17
  131.0379 8.0 8
  131.04822 101.0 101
  132.05174 7.0 7
  147.04362 95.0 95
  147.05524 6.0 6
  153.07436 10.0 10
  166.0717 5.0 5
  177.06964 8.0 8
  178.05469 10.0 10
  178.07677 45.0 45
  178.08659 13.0 13
  179.06367 7.0 7
  179.08395 96.0 96
  179.09079 37.0 37
  180.09042 11.0 11
  181.06523 6.0 6
  181.07367 7.0 7
  183.07625 11.0 11
  197.09964 9.0 9
  207.07819 59.0 59
  207.08765 22.0 22
  208.08307 15.0 15
  210.03217 9.0 9
  210.05203 15.0 15
  210.06883 166.0 166
  211.07127 16.0 16
  224.08963 7.0 7
  225.05522 10.0 10
  225.09123 1000.0 999
  225.13747 11.0 11
//

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