ACCESSION: MSBNK-RIKEN-PR309319
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 NEGATIVE
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 4.09
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 417.11911

PK$SPLASH: splash10-0aor-0390300000-ba2bdd22b549f329a60b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  91.0123 26.0 3
  91.01933 193.0 19
  92.02055 20.0 2
  99.00667 18.0 2
  108.21089 21.0 2
  119.0491 1231.0 124
  120.04957 57.0 6
  135.00739 3204.0 323
  136.00481 46.0 5
  136.01279 174.0 18
  137.00916 20.0 2
  138.63821 21.0 2
  145.02391 18.0 2
  145.07176 22.0 2
  148.0112 41.0 4
  148.0199 20.0 2
  149.41122 35.0 4
  159.25519 22.0 2
  168.63081 25.0 3
  174.41635 18.0 2
  176.2139 20.0 2
  196.41441 19.0 2
  207.79573 28.0 3
  211.07207 19.0 2
  252.64912 20.0 2
  253.05682 43.0 4
  254.91211 20.0 2
  255.06572 9897.0 999
  255.18449 18.0 2
  255.4258 24.0 2
  256.06998 1483.0 150
  256.70981 18.0 2
  257.07278 164.0 17
  258.06149 20.0 2
  267.22668 19.0 2
  268.66254 18.0 2
  272.41486 21.0 2
  297.0817 19.0 2
  387.53384 20.0 2
  407.16122 21.0 2
  416.47647 18.0 2
  416.927 19.0 2
  417.11948 4895.0 494
//