MassBank MassBank Search Contents Download

MassBank Record: PR305919

4-Deoxyphloridzin; LC-ESI-QTOF; MS2

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

ACCESSION: PR305919
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 419.13475594783

PK$SPLASH: splash10-0udr-1900000000-f7d4956f92de86c81b2d
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.81282 8.0 8
  64.58099 11.0 11
  66.0406 9.0 9
  67.01332 8.0 8
  71.013 14.0 14
  77.0359 8.0 8
  83.01085 120.0 120
  84.00962 7.0 7
  85.27409 9.0 9
  91.01685 91.0 91
  92.0199 22.0 22
  93.03224 147.0 147
  94.4024 7.0 7
  95.01234 18.0 18
  107.04613 8.0 8
  109.02921 474.0 474
  109.91618 10.0 10
  110.03229 15.0 15
  111.03008 8.0 8
  117.03049 24.0 24
  119.04866 46.0 46
  121.02623 17.0 17
  121.03493 8.0 8
  122.0242 13.0 13
  133.03072 174.0 174
  134.78615 8.0 8
  135.00591 536.0 535
  135.03886 17.0 17
  136.00407 8.0 8
  136.01358 27.0 27
  137.01076 11.0 11
  137.02255 21.0 21
  142.03975 7.0 7
  143.0488 26.0 26
  145.03282 8.0 8
  147.04546 13.0 13
  148.01213 10.0 10
  148.02078 7.0 7
  151.03758 1000.0 999
  152.04425 74.0 74
  152.46776 7.0 7
  161.02299 13.0 13
  163.03308 44.0 44
  163.0397 93.0 93
  169.06467 11.0 11
  171.04233 98.0 98
  172.04489 9.0 9
  183.07335 7.0 7
  189.04568 34.0 34
  189.06206 9.0 9
  193.06071 21.0 21
  195.08412 19.0 19
  197.05649 13.0 13
  212.07938 17.0 17
  224.04895 17.0 17
  225.04897 10.0 10
  237.03888 8.0 8
  237.06406 7.0 7
  238.06033 19.0 19
  239.07397 30.0 30
  240.08096 8.0 8
//

system version 2.1.10
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium