ACCESSION: MSBNK-RIKEN-PR305900
RECORD_TITLE: 4-Deoxyphloridzin; 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$NAME: 4-Deoxyphloridzin
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₁H₂₄O₉
CH$EXACT_MASS: 420.414
CH$SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
CH$LINK: INCHIKEY NLGUKXQDDTZCDG-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.84605
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 465.14023525183

PK$SPLASH: splash10-0a4i-0390100000-5681291b9ad24b1fc1b8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  93.03575 17.0 17
  137.0219 20.0 20
  151.03314 109.0 109
  151.039 249.0 249
  152.03809 28.0 28
  152.04485 29.0 29
  159.53012 17.0 17
  163.03612 109.0 109
  257.07724 1000.0 999
  257.08975 177.0 177
  257.18246 17.0 17
  258.08484 227.0 227
  419.12402 155.0 155
  419.14099 105.0 105
  420.12674 22.0 22
//