ACCESSION: MSBNK-RIKEN-PR306489
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$SPLASH: splash10-00xr-2900000000-6a95ba78050436d78fb7
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  67.43805 25.0 25
  81.03318 265.0 265
  82.03556 14.0 14
  83.01192 76.0 76
  83.01878 19.0 19
  83.03593 13.0 13
  85.029 11.0 11
  91.01931 12.0 12
  93.0338 76.0 76
  94.03957 11.0 11
  95.01155 13.0 13
  95.04388 29.0 29
  95.0507 31.0 31
  96.0525 25.0 25
  97.02202 14.0 14
  104.02157 15.0 15
  107.01313 39.0 39
  107.04842 16.0 16
  117.02515 10.0 10
  119.04655 288.0 288
  120.05092 77.0 77
  122.03867 24.0 24
  122.57238 10.0 10
  123.0436 1000.0 999
  124.01823 11.0 11
  124.0448 20.0 20
  124.05172 22.0 22
  125.02186 253.0 253
  125.04916 17.0 17
  131.00748 10.0 10
  135.04726 26.0 26
  137.01826 11.0 11
  143.04984 21.0 21
  145.02321 10.0 10
  145.06509 11.0 11
  145.26622 17.0 17
  147.047 12.0 12
  151.00305 60.0 60
  151.03947 11.0 11
  159.04105 11.0 11
  161.05928 39.0 39
  163.03865 10.0 10
  164.01767 10.0 10
  166.02582 13.0 13
  167.03409 299.0 299
  168.0374 46.0 46
  168.05902 16.0 16
  169.06023 23.0 23
  169.07236 10.0 10
  171.04041 45.0 45
  171.05159 13.0 13
  172.05382 11.0 11
  179.02701 22.0 22
  179.03906 11.0 11
  182.07234 15.0 15
  184.05437 11.0 11
  185.09303 15.0 15
  187.07411 35.0 35
  189.05408 87.0 87
  190.0219 12.0 12
  190.05664 38.0 38
  200.05013 12.0 12
  211.07005 23.0 23
  214.05794 11.0 11
  214.0751 14.0 14
  227.07172 10.0 10
  256.05515 11.0 11
//