ACCESSION: MSBNK-RIKEN-PR309445
RECORD_TITLE: Phloretin-2'-O-glucoside; 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$NAME: Phloretin-2'-O-glucoside
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₂₁H₂₄O₁₀
CH$EXACT_MASS: 436.413
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-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 4.73
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 435.12967

PK$SPLASH: splash10-00di-0690000000-184a0e8abd0d6fd83727
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  79.05347 18.0 2
  81.03207 76.0 8
  83.00857 18.0 2
  93.02972 123.0 13
  109.02239 26.0 3
  111.04469 27.0 3
  113.73501 20.0 2
  119.04777 343.0 36
  120.05283 30.0 3
  123.04327 735.0 77
  124.01664 36.0 4
  124.04488 28.0 3
  124.05344 82.0 9
  125.02169 472.0 49
  126.03017 20.0 2
  132.04713 22.0 2
  135.04362 24.0 3
  135.93068 19.0 2
  138.03528 20.0 2
  139.03477 20.0 2
  139.37184 19.0 2
  149.01755 143.0 15
  149.02507 54.0 6
  151.00175 48.0 5
  151.01019 31.0 3
  152.00024 24.0 3
  153.01189 25.0 3
  167.03305 4310.0 452
  168.03752 537.0 56
  169.03369 39.0 4
  169.06323 19.0 2
  176.0921 18.0 2
  179.0338 468.0 49
  180.03282 19.0 2
  181.04553 22.0 2
  185.07214 25.0 3
  187.06999 44.0 5
  189.0553 132.0 14
  189.07866 27.0 3
  191.03355 84.0 9
  206.75591 30.0 3
  207.42146 23.0 2
  208.32585 29.0 3
  210.3914 26.0 3
  230.08199 28.0 3
  233.03334 21.0 2
  251.04788 20.0 2
  253.99429 27.0 3
  255.05626 63.0 7
  255.06813 57.0 6
  273.07446 9531.0 999
  273.24832 28.0 3
  274.07849 1547.0 162
  275.07425 62.0 6
  275.08304 125.0 13
  277.36966 18.0 2
  316.08994 29.0 3
  355.94037 20.0 2
  395.88974 33.0 3
  418.12476 18.0 2
  434.89996 21.0 2
  435.1239 594.0 62
  435.21826 20.0 2
//