ACCESSION: MSBNK-RIKEN-PR305868
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$SPLASH: splash10-0udi-1900000000-4d42fb6d0e3273164135
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  80.02377 8.0 8
  83.0112 65.0 65
  84.01753 25.0 25
  84.02095 7.0 7
  89.0361 7.0 7
  91.01823 182.0 182
  92.01505 13.0 13
  92.02229 9.0 9
  92.05288 7.0 7
  92.49501 8.0 8
  92.92487 8.0 8
  93.02921 63.0 63
  93.03323 166.0 166
  94.03419 21.0 21
  94.04115 13.0 13
  95.00922 10.0 10
  105.03988 22.0 22
  106.04372 7.0 7
  107.04298 6.0 6
  107.04862 23.0 23
  108.05225 12.0 12
  109.0281 438.0 438
  110.03054 23.0 23
  117.03518 39.0 39
  119.04212 9.0 9
  119.05398 11.0 11
  121.02909 45.0 45
  122.02448 10.0 10
  123.03683 10.0 10
  130.03896 31.0 31
  133.0295 169.0 169
  134.03343 17.0 17
  135.00829 443.0 443
  135.04085 17.0 17
  136.01324 38.0 38
  136.04529 9.0 9
  136.46286 8.0 8
  137.02283 16.0 16
  143.05121 28.0 28
  144.05156 16.0 16
  145.0182 7.0 7
  145.0322 7.0 7
  146.03192 11.0 11
  148.01192 30.0 30
  151.03914 1000.0 999
  152.03961 38.0 38
  152.7672 7.0 7
  153.03883 7.0 7
  153.0466 7.0 7
  154.27559 7.0 7
  163.03484 67.0 67
  163.04533 20.0 20
  164.04381 7.0 7
  165.0619 11.0 11
  165.06995 13.0 13
  169.0659 14.0 14
  171.03374 17.0 17
  171.04419 64.0 64
  172.0412 16.0 16
  189.0555 63.0 63
  193.06738 32.0 32
  194.0831 12.0 12
  195.04544 20.0 20
  195.07393 22.0 22
  221.05927 9.0 9
  224.04634 31.0 31
  225.06035 11.0 11
  237.04486 9.0 9
  237.05431 14.0 14
  239.06386 28.0 28
  240.06334 8.0 8
  240.08029 11.0 11
  257.0704 8.0 8
//