ACCESSION: MSBNK-RIKEN-PR310484
RECORD_TITLE: Liquiritin; 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: Annotation level-1

CH$NAME: Liquiritin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₁H₂₂O₉
CH$EXACT_MASS: 418.398
CH$SMILES: O=C3C=4C=CC(O)=CC=4(OC(C2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2)C3)
CH$IUPAC: InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2
CH$LINK: INCHIKEY DEMKZLAVQYISIA-UHFFFAOYSA-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 4.08
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 419.13366

PK$SPLASH: splash10-0a4i-0290000000-299de6f60c6bf8fe370e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  85.02741 45.0 30
  115.03636 34.0 23
  125.87349 42.0 28
  128.04272 24.0 16
  137.02208 221.0 150
  137.03235 38.0 26
  138.02643 18.0 12
  142.90858 29.0 20
  145.04752 20.0 14
  147.01894 18.0 12
  147.04353 73.0 49
  147.04947 47.0 32
  148.04881 21.0 14
  183.08484 17.0 12
  194.08125 25.0 17
  211.07214 18.0 12
  211.08267 49.0 33
  256.47925 18.0 12
  257.08197 1476.0 999
  257.37054 24.0 16
  258.07971 208.0 141
  258.09116 135.0 91
  259.08542 17.0 12
  280.53333 30.0 20
  419.11771 22.0 15
  419.16257 17.0 12
//