ACCESSION: MSBNK-RIKEN-PR306469
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$SPLASH: splash10-00xr-2900000000-4540f01d9af2d537d045
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  63.02022 8.0 8
  64.99524 14.0 14
  65.00186 19.0 19
  79.05801 15.0 15
  81.03347 318.0 318
  82.03294 10.0 10
  83.01328 107.0 107
  84.01468 9.0 9
  93.03267 142.0 142
  95.01173 26.0 26
  95.01652 19.0 19
  95.04646 29.0 29
  97.02838 12.0 12
  99.04316 12.0 12
  105.02975 8.0 8
  107.01074 59.0 59
  107.01704 23.0 23
  108.0162 10.0 10
  111.03591 12.0 12
  111.04218 7.0 7
  117.03289 11.0 11
  119.04885 238.0 238
  120.05465 38.0 38
  121.03017 9.0 9
  123.04359 1000.0 999
  124.00942 8.0 8
  124.04558 34.0 34
  124.05151 28.0 28
  125.02313 163.0 163
  126.02761 25.0 25
  132.01068 11.0 11
  133.02544 14.0 14
  137.01979 23.0 23
  138.02469 14.0 14
  138.03189 12.0 12
  143.03951 11.0 11
  145.06668 37.0 37
  146.06473 18.0 18
  146.07233 9.0 9
  147.04369 45.0 45
  149.01859 9.0 9
  150.02753 8.0 8
  151.00262 137.0 137
  152.01076 11.0 11
  163.04129 10.0 10
  164.0152 17.0 17
  164.07353 11.0 11
  164.08536 13.0 13
  166.01884 10.0 10
  166.98364 11.0 11
  167.01054 15.0 15
  167.0321 283.0 283
  167.12036 10.0 10
  168.04175 32.0 32
  169.06441 30.0 30
  179.03448 49.0 49
  185.05655 19.0 19
  186.06969 24.0 24
  187.04233 14.0 14
  187.07903 7.0 7
  187.08614 7.0 7
  189.05453 77.0 77
  190.05991 13.0 13
  191.03392 9.0 9
  199.06058 8.0 8
  228.08328 12.0 12
  255.06172 10.0 10
//