MassBank Record: MSBNK-RIKEN-PR302747
ACCESSION: MSBNK-RIKEN-PR302747
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-1900000000-60af7494c501a291b863
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.03979 5.0 5
77.03849 11.0 11
81.02303 6.0 6
81.03182 65.0 65
81.03635 28.0 28
82.04018 7.0 7
91.05462 62.0 62
92.05759 9.0 9
93.03007 6.0 6
95.04613 9.0 9
95.05206 18.0 18
107.04751 23.0 23
109.02843 51.0 51
110.03095 7.0 7
115.04855 7.0 7
117.02819 14.0 14
117.03418 14.0 14
119.04809 203.0 203
120.04894 13.0 13
123.044 40.0 40
124.04507 7.0 7
137.02254 1000.0 999
138.02759 79.0 79
139.02985 7.0 7
141.06396 6.0 6
141.07085 9.0 9
147.04449 179.0 179
148.04315 16.0 16
148.0506 8.0 8
152.0636 5.0 5
153.06834 22.0 22
154.07275 8.0 8
155.08812 5.0 5
159.08073 6.0 6
165.06477 23.0 23
165.07156 42.0 42
166.07199 13.0 13
169.05933 11.0 11
170.06799 5.0 5
176.0663 6.0 6
177.07463 7.0 7
181.06577 10.0 10
183.07922 7.0 7
193.06584 6.0 6
197.06238 6.0 6
211.07112 16.0 16
257.08023 11.0 11
//