ACCESSION: MSBNK-RIKEN-PR303309
RECORD_TITLE: Chalcone; 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$NAME: Chalcone
CH$COMPOUND_CLASS: Retrochalcones
CH$FORMULA: C₁₅H₁₂O
CH$EXACT_MASS: 208.26
CH$SMILES: O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
CH$LINK: INCHIKEY DQFBYFPFKXHELB-VAWYXSNFSA-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 9.019167
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 209.0960915

PK$SPLASH: splash10-0udi-1900000000-cb792a51a5ce6b7b6004
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77.03935 179.0 179
  78.03916 12.0 12
  78.04457 13.0 13
  78.14363 5.0 5
  79.05285 16.0 16
  79.68507 5.0 5
  102.04531 10.0 10
  102.05209 21.0 21
  103.05443 1000.0 999
  104.05704 82.0 82
  104.06657 9.0 9
  105.03419 131.0 131
  106.03233 9.0 9
  106.03955 8.0 8
  109.20779 6.0 6
  131.04874 317.0 317
  132.05069 42.0 42
  165.07132 40.0 40
  166.08086 11.0 11
  178.07814 6.0 6
  179.07677 8.0 8
  189.06229 6.0 6
  189.07692 16.0 16
  190.06938 20.0 20
  191.08217 24.0 24
  191.09268 6.0 6
  194.0757 10.0 10
  207.08049 14.0 14
  207.09123 9.0 9
  208.07645 5.0 5
//