ACCESSION: MSBNK-RIKEN-PR020039
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$NAME: 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one
CH$NAME: dihydrohesperetin-7-O-neohesperidoside
CH$NAME: Neohesperidin dihydrochalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.20542
CH$SMILES: [H]C([H])([H])Oc(c([H])1)c(c(c(C(C([H])([H])C(c(c4O[H])c(c([H])c(c4[H])O[C@](O2)([C@]([H])(O[C@@](O3)([H])[C@@]([H])([C@]([C@@]([H])(O[H])[C@@]([H])3C([H])([H])[H])([H])O[H])O[H])[C@]([C@@](O[H])([H])[C@@]([H])(C([H])([H])O[H])2)(O[H])[H])[H])O[H])=O)([H])[H])c1[H])[H])O[H]
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS 20702-77-6
CH$LINK: NIKKAJI J2.757J
CH$LINK: PUBCHEM CID:30231
CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N
CH$LINK: COMPTOX DTXSID3025706

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.26 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 613/451/305
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-03di-0021309000-5ff37b9f4a2fcacc5e30
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  305.1134 2331 174
  306.1215 372.5 28
  347.1306 140.5 10
  433.1689 336.6 25
  451.1696 5323 397
  452.1975 960.2 72
  453.2109 263.9 20
  467.1752 401.1 30
  595.2266 197.6 15
  613.2222 13390 999
  614.2394 2632 196
  615.2427 630.0 47
  616.1661 203.7 15
  759.2974 143.6 11
  1225.4346 2448 183
  1226.4503 1089 81
  1227.4617 377.5 28
  1228.5229 158.3 12
//