ACCESSION: MSBNK-RIKEN-PR310506
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: Annotation level-1

CH$NAME: Chalcone
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₁₅H₁₂O
CH$EXACT_MASS: 208.26
CH$SMILES: O=C(C=CC1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H
CH$LINK: INCHIKEY DQFBYFPFKXHELB-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 9.02
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 209.09609

PK$SPLASH: splash10-0a59-0970000000-baa4f05eea203837bbd4
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  57.4087 24.0 2
  75.22372 43.0 3
  76.9669 19.0 1
  77.0118 17.0 1
  77.03389 105.0 7
  77.03883 98.0 7
  77.04477 106.0 7
  79.04514 21.0 1
  79.05136 35.0 2
  79.05826 95.0 7
  91.05521 64.0 5
  92.95822 52.0 4
  93.43736 24.0 2
  103.05505 3777.0 266
  103.14228 19.0 1
  103.74597 19.0 1
  104.05201 125.0 9
  104.06167 299.0 21
  104.41648 39.0 3
  104.97234 23.0 2
  105.03432 1795.0 126
  105.05682 30.0 2
  105.52157 22.0 2
  106.01006 20.0 1
  106.03321 99.0 7
  106.03889 46.0 3
  106.23738 25.0 2
  107.04604 132.0 9
  107.05448 84.0 6
  108.05035 27.0 2
  108.47779 20.0 1
  108.7815 25.0 2
  112.28931 28.0 2
  112.70592 17.0 1
  115.0336 22.0 2
  129.53604 17.0 1
  130.03714 30.0 2
  130.16086 17.0 1
  131.01324 24.0 2
  131.0497 8831.0 621
  131.08324 22.0 2
  131.61938 17.0 1
  132.05231 900.0 63
  133.04417 22.0 2
  133.05406 154.0 11
  133.39757 17.0 1
  134.38487 18.0 1
  134.63905 17.0 1
  141.61397 40.0 3
  142.16786 26.0 2
  143.51575 45.0 3
  157.32521 36.0 3
  165.06798 98.0 7
  166.06427 36.0 3
  166.07582 82.0 6
  166.08817 45.0 3
  177.06721 18.0 1
  177.08302 44.0 3
  178.07329 28.0 2
  178.64597 18.0 1
  179.07535 22.0 2
  181.10339 335.0 24
  181.1154 20.0 1
  182.10568 73.0 5
  183.17119 24.0 2
  189.06273 39.0 3
  189.07097 64.0 5
  189.07933 44.0 3
  190.07355 40.0 3
  191.08583 911.0 64
  192.08672 87.0 6
  192.09941 45.0 3
  193.08202 23.0 2
  193.22612 21.0 1
  194.07362 134.0 9
  195.06584 25.0 2
  195.07716 20.0 1
  206.93575 17.0 1
  207.07436 133.0 9
  207.09453 112.0 8
  207.39804 17.0 1
  207.76678 17.0 1
  208.08517 184.0 13
  208.09531 66.0 5
  208.14456 20.0 1
  208.28004 17.0 1
  208.68275 24.0 2
  208.75209 18.0 1
  208.9128 20.0 1
  208.94801 17.0 1
  209.0307 56.0 4
  209.04483 82.0 6
  209.06508 38.0 3
  209.09596 14200.0 999
  209.13554 274.0 19
  209.16687 23.0 2
  209.19214 24.0 2
  209.21416 19.0 1
  209.27063 37.0 3
//