ACCESSION: MSBNK-RIKEN-PR302732
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$SPLASH: splash10-001c-6900000000-583f9a533ff8bf98cb09
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.04055 63.0 63
  65.03951 87.0 87
  68.99954 53.0 53
  69.99896 78.0 78
  81.02721 91.0 91
  81.03342 638.0 637
  82.03893 66.0 66
  89.04065 55.0 55
  91.04532 47.0 47
  91.05583 605.0 604
  93.02981 36.0 36
  95.05519 72.0 72
  95.97983 40.0 40
  96.04506 61.0 61
  99.07135 36.0 36
  107.04857 53.0 53
  109.01281 76.0 76
  109.02966 80.0 80
  115.0526 156.0 156
  118.03738 44.0 44
  119.03632 51.0 51
  119.04574 99.0 99
  119.05428 66.0 66
  137.0222 1000.0 999
  137.03322 40.0 40
  139.04832 42.0 42
  139.05765 63.0 63
  140.04834 78.0 78
  147.04047 59.0 59
  150.05563 49.0 49
  151.05339 116.0 116
  151.06076 53.0 53
  152.0538 87.0 87
  152.06996 57.0 57
  153.06177 91.0 91
  153.07088 63.0 63
  154.07439 44.0 44
  157.06116 63.0 63
  164.06105 80.0 80
  181.06746 101.0 101
  257.07608 114.0 114
//