ACCESSION: MSBNK-RIKEN-PR302712
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$SPLASH: splash10-0016-9800000000-dbc69817ac21994e8fdc
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.03599 35.0 35
  65.02556 63.0 63
  68.99738 37.0 37
  77.04069 89.0 89
  81.01859 61.0 61
  81.03314 821.0 820
  89.03452 125.0 125
  91.05499 1000.0 999
  92.05334 54.0 54
  92.05868 129.0 129
  95.04729 35.0 35
  95.0516 35.0 35
  101.03784 70.0 70
  104.06301 30.0 30
  106.61042 44.0 44
  107.05326 44.0 44
  109.02163 44.0 44
  109.02745 73.0 73
  109.03471 30.0 30
  109.07528 38.0 38
  110.03203 40.0 40
  115.0553 52.0 52
  115.54015 49.0 49
  116.05617 37.0 37
  118.03823 44.0 44
  119.04218 85.0 85
  119.05152 148.0 148
  121.05829 38.0 38
  137.02223 246.0 246
  137.03073 329.0 329
  139.05971 42.0 42
  139.15642 30.0 30
  140.05827 47.0 47
  145.03362 31.0 31
  147.04227 30.0 30
  152.02519 35.0 35
  164.05852 127.0 127
  165.07173 336.0 336
  181.05988 40.0 40
  183.05725 77.0 77
//