ACCESSION: MSBNK-RIKEN-PR302752
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$SPLASH: splash10-00lf-9800000000-121941ad0511a468a96a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.03852 248.0 248
  66.04643 41.0 41
  68.99511 44.0 44
  69.00016 34.0 34
  71.15936 32.0 32
  81.03345 1000.0 999
  82.03159 51.0 51
  82.03595 59.0 59
  82.04511 46.0 46
  89.04053 104.0 104
  91.05479 912.0 911
  92.05737 92.0 92
  93.02075 31.0 31
  93.03024 53.0 53
  93.94395 29.0 29
  107.04839 53.0 53
  108.94135 34.0 34
  109.02983 175.0 175
  109.06255 31.0 31
  112.04618 41.0 41
  115.05798 97.0 97
  117.03445 61.0 61
  119.0183 44.0 44
  119.04677 375.0 375
  120.0498 36.0 36
  127.05446 53.0 53
  129.06775 34.0 34
  132.36978 29.0 29
  137.02365 497.0 497
  138.02638 58.0 58
  139.04213 71.0 71
  139.05977 75.0 75
  141.0654 110.0 110
  141.07306 48.0 48
  147.04439 54.0 54
  150.04646 31.0 31
  151.05338 75.0 75
  152.06136 34.0 34
  153.07364 37.0 37
  156.04991 42.0 42
  163.07001 61.0 61
  164.04254 31.0 31
  164.06274 80.0 80
  167.06831 76.0 76
  168.04782 73.0 73
  169.07048 46.0 46
  257.08612 51.0 51
//