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MassBank Record: MSBNK-RIKEN-PR303640

Liquiritin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR303640
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: registered in RIKEN PlaSMA

CH$NAME: Liquiritin
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C21H22O9
CH$EXACT_MASS: 418.398
CH$SMILES: OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t15-,17+,18+,19-,20+,21+/m0/s1
CH$LINK: INCHIKEY DEMKZLAVQYISIA-ZRWXNEIDSA-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 4.083034
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 419.1336587

PK$SPLASH: splash10-0a4r-0790000000-285529dd886af2119b21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  54.14364 16.0 16
  69.88991 19.0 19
  85.03063 36.0 36
  93.02837 16.0 16
  109.02609 17.0 17
  115.03809 26.0 26
  123.04082 15.0 15
  137.0222 743.0 742
  138.02898 93.0 93
  145.04788 18.0 18
  147.04314 187.0 187
  147.05357 15.0 15
  148.04782 32.0 32
  163.0312 25.0 25
  163.03976 20.0 20
  165.06664 18.0 18
  171.07921 29.0 29
  173.06987 34.0 34
  187.08138 39.0 39
  189.05356 18.0 18
  195.07169 32.0 32
  208.34514 21.0 21
  210.99091 20.0 20
  211.07417 17.0 17
  215.07364 20.0 20
  229.07205 17.0 17
  229.08115 23.0 23
  239.06963 81.0 81
  239.08139 22.0 22
  240.22026 15.0 15
  242.05412 56.0 56
  242.07259 29.0 29
  257.08102 1000.0 999
  258.08014 205.0 205
  258.09149 37.0 37
  259.08231 50.0 50
//

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