ACCESSION: MSBNK-RIKEN-PR308810
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: Annotation level-1

CH$NAME: 4-Deoxyphloridzin
CH$COMPOUND_CLASS: Chalcones
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.85
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 419.13476

PK$SPLASH: splash10-0pb9-0690000000-99201572f11e31304b06
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  65.03867 20.0 2
  72.13908 35.0 3
  83.0093 56.0 5
  83.0134 59.0 5
  91.01862 27.0 2
  93.03247 176.0 16
  93.03712 44.0 4
  94.03709 27.0 2
  94.34514 19.0 2
  98.93993 22.0 2
  108.01801 20.0 2
  109.03186 52.0 5
  109.04312 24.0 2
  117.0343 21.0 2
  121.02467 19.0 2
  124.83087 22.0 2
  133.02475 48.0 4
  133.03526 28.0 2
  135.00496 328.0 29
  135.01523 63.0 6
  136.01042 102.0 9
  137.02505 18.0 2
  139.51129 20.0 2
  145.02458 21.0 2
  147.04152 20.0 2
  148.01924 53.0 5
  151.03888 6547.0 583
  151.20258 18.0 2
  151.78247 18.0 2
  152.03729 254.0 23
  152.04398 455.0 41
  153.04245 39.0 3
  153.04871 37.0 3
  154.24664 18.0 2
  156.02158 28.0 2
  158.62177 20.0 2
  161.01424 24.0 2
  161.06114 28.0 2
  163.03952 1357.0 121
  164.03893 174.0 15
  165.03577 56.0 5
  165.04391 22.0 2
  171.04176 18.0 2
  171.05437 26.0 2
  189.06001 42.0 4
  195.07564 33.0 3
  202.64406 29.0 3
  219.05519 27.0 2
  239.05592 33.0 3
  239.07312 201.0 18
  244.27867 38.0 3
  257.08044 11217.0 999
  258.0835 1872.0 167
  259.08423 257.0 23
  260.10065 21.0 2
  299.07956 21.0 2
  344.36853 25.0 2
  349.37787 24.0 2
  419.13342 329.0 29
  419.15308 60.0 5
//