ACCESSION: MSBNK-RIKEN-PR306449
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: registered in RIKEN PlaSMA

CH$NAME: Phloretin-2'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.7256
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 435.12967054783

PK$SPLASH: splash10-00xr-2900000000-13c0e1b5fdf5c0b40736
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  65.00136 20.0 20
  65.00588 14.0 14
  81.02872 72.0 72
  81.03394 285.0 285
  82.04052 22.0 22
  83.00972 87.0 87
  83.01649 43.0 43
  84.01994 18.0 18
  84.0472 14.0 14
  84.14424 11.0 11
  84.25668 19.0 19
  85.01678 20.0 20
  93.02895 33.0 33
  93.03488 62.0 62
  95.01307 30.0 30
  95.04939 49.0 49
  96.01702 23.0 23
  97.03086 13.0 13
  107.01378 125.0 125
  108.02 28.0 28
  109.03303 15.0 15
  118.03477 11.0 11
  119.04832 248.0 248
  120.0518 28.0 28
  121.02586 13.0 13
  121.06383 31.0 31
  123.04406 1000.0 999
  124.01471 34.0 34
  124.04137 14.0 14
  124.04778 25.0 25
  124.05482 16.0 16
  125.02245 343.0 343
  125.72618 11.0 11
  126.02047 22.0 22
  133.06496 11.0 11
  135.04382 46.0 46
  136.04349 17.0 17
  137.03278 15.0 15
  139.03755 13.0 13
  143.05035 25.0 25
  144.56009 11.0 11
  145.05803 11.0 11
  146.06093 12.0 12
  146.06824 17.0 17
  147.04103 13.0 13
  147.05215 20.0 20
  148.05081 15.0 15
  148.05727 10.0 10
  149.02185 49.0 49
  151.00238 177.0 177
  152.00687 11.0 11
  157.06754 12.0 12
  161.05759 13.0 13
  162.03642 11.0 11
  163.03386 13.0 13
  164.07846 14.0 14
  165.04935 13.0 13
  166.85634 14.0 14
  167.0284 111.0 111
  167.03564 244.0 244
  168.04031 43.0 43
  168.05615 11.0 11
  171.04083 37.0 37
  171.04958 11.0 11
  172.04735 11.0 11
  172.05699 23.0 23
  179.02414 16.0 16
  179.04221 29.0 29
  186.05966 20.0 20
  187.04077 12.0 12
  189.05135 34.0 34
  189.05794 63.0 63
  190.06096 11.0 11
  201.05978 12.0 12
  211.07227 12.0 12
  255.06026 14.0 14
  435.14618 17.0 17
//