ACCESSION: MSBNK-RIKEN-PR302727
RECORD_TITLE: isoliquiritigenin; 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$NAME: isoliquiritigenin
CH$COMPOUND_CLASS: 2'-Hydroxychalcones
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.257
CH$SMILES: OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1
CH$IUPAC: InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
CH$LINK: INCHIKEY DXDRHHKMWQZJHT-FPYGCLRLSA-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 6.4339
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 257.0808353

PK$SPLASH: splash10-000i-1900000000-434e5f6851aa971e75d3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  81.02485 14.0 14
  81.03143 50.0 50
  81.03786 43.0 43
  91.05451 125.0 125
  92.05905 6.0 6
  93.03549 14.0 14
  95.04847 18.0 18
  107.05045 17.0 17
  109.02061 10.0 10
  109.02808 62.0 62
  117.03365 32.0 32
  119.03075 7.0 7
  119.04929 239.0 239
  120.05214 25.0 25
  120.05898 9.0 9
  123.03921 13.0 13
  123.04846 9.0 9
  135.04111 9.0 9
  136.98991 8.0 8
  137.00348 8.0 8
  137.02324 1000.0 999
  138.01295 8.0 8
  138.02644 76.0 76
  141.07402 7.0 7
  147.04343 171.0 171
  147.0542 22.0 22
  148.04724 11.0 11
  153.06993 10.0 10
  155.08394 9.0 9
  163.04022 18.0 18
  165.06862 40.0 40
  182.07692 10.0 10
  194.07278 5.0 5
  197.05563 7.0 7
  197.06436 7.0 7
  221.05008 6.0 6
  239.06216 5.0 5
  239.07693 6.0 6
  242.05849 10.0 10
//