ACCESSION: MSBNK-RIKEN-PR302707
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$SPLASH: splash10-000i-1900000000-36f5c096ce01da1eb325
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  68.9977 12.0 12
  80.4808 6.0 6
  81.03336 90.0 90
  91.04842 34.0 34
  91.05534 57.0 57
  93.03373 18.0 18
  95.04861 19.0 19
  95.0547 11.0 11
  107.04721 12.0 12
  109.02957 70.0 70
  117.03286 19.0 19
  119.04746 234.0 234
  120.05051 30.0 30
  120.06177 5.0 5
  123.04663 8.0 8
  135.04362 13.0 13
  137.00183 12.0 12
  137.02274 1000.0 999
  138.00626 11.0 11
  138.02534 85.0 85
  139.03061 6.0 6
  141.07278 11.0 11
  147.04288 128.0 128
  148.04649 19.0 19
  153.06653 11.0 11
  163.03757 5.0 5
  165.05988 10.0 10
  165.0728 32.0 32
  166.06726 11.0 11
  168.0562 9.0 9
  181.06764 5.0 5
  183.08664 7.0 7
  187.07561 7.0 7
  193.06204 6.0 6
  197.05898 5.0 5
  211.07033 24.0 24
  211.08606 6.0 6
  213.04744 10.0 10
  221.05264 6.0 6
  242.04509 6.0 6
  257.08353 22.0 22
//