ACCESSION: MSBNK-RIKEN-PR305894
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$SPLASH: splash10-0udr-1900000000-4b69cb1b36dfe6b9ef43
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  57.86857 18.0 18
  67.01447 7.0 7
  67.01974 5.0 5
  80.02821 11.0 11
  83.01269 97.0 97
  84.01644 16.0 16
  91.01752 171.0 171
  91.02565 12.0 12
  92.01527 10.0 10
  92.02193 23.0 23
  93.03419 133.0 133
  94.03284 15.0 15
  95.01401 5.0 5
  102.8243 10.0 10
  105.01899 7.0 7
  105.03656 16.0 16
  106.46258 7.0 7
  107.04689 12.0 12
  107.05475 12.0 12
  108.02345 20.0 20
  109.02753 386.0 386
  109.21504 6.0 6
  110.02732 20.0 20
  110.80856 5.0 5
  111.03416 9.0 9
  117.03244 76.0 76
  117.4166 8.0 8
  119.04396 36.0 36
  121.02664 29.0 29
  121.03622 12.0 12
  121.05943 7.0 7
  121.06656 6.0 6
  132.02663 6.0 6
  133.01807 18.0 18
  133.02745 176.0 176
  134.03337 7.0 7
  135.00735 630.0 629
  135.04305 27.0 27
  135.7464 6.0 6
  136.01007 51.0 51
  136.02133 13.0 13
  136.04929 15.0 15
  136.24191 6.0 6
  137.02049 15.0 15
  141.06442 6.0 6
  143.04581 12.0 12
  143.06398 6.0 6
  144.05341 12.0 12
  145.02756 23.0 23
  147.03333 7.0 7
  147.04811 7.0 7
  148.00865 7.0 7
  148.01628 22.0 22
  149.01691 11.0 11
  151.03836 1000.0 999
  151.81041 6.0 6
  152.04083 93.0 93
  161.0247 17.0 17
  163.03822 88.0 88
  164.03427 5.0 5
  164.04567 6.0 6
  165.03355 8.0 8
  165.05405 8.0 8
  167.08179 10.0 10
  169.06531 8.0 8
  171.04494 115.0 115
  172.04317 28.0 28
  174.9619 7.0 7
  175.08884 7.0 7
  180.04306 7.0 7
  180.05756 6.0 6
  181.06406 9.0 9
  189.05502 15.0 15
  190.05167 5.0 5
  194.06471 6.0 6
  195.08157 24.0 24
  196.09001 9.0 9
  209.04985 7.0 7
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  221.06419 7.0 7
  224.04053 10.0 10
  224.05031 16.0 16
  225.04497 6.0 6
  225.05418 5.0 5
  232.00394 6.0 6
  238.05861 7.0 7
  239.06866 32.0 32
  239.08076 5.0 5
  240.07561 5.0 5
  240.47964 8.0 8
//