ACCESSION: MSBNK-RIKEN-PR020045
RECORD_TITLE: Neohesperidin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Hesperetin-7-O-neohesperidoside
CH$NAME: Neohesperidin
CH$NAME: Hesperetin 7-O-neohesperidoside
CH$NAME: (2S)-7-[(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-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
CH$NAME: hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.18977
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3O[C@H](O5)[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)5)O[C@H](O4)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)4)O[C@@H](C2)c(c1)ccc(c1O)OC
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS 13241-33-3
CH$LINK: KEGG C09806
CH$LINK: NIKKAJI J15.272B
CH$LINK: PUBCHEM SID:11994 CID:442439
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-UZRWAPQLSA-N

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 15.26 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 611/449/303
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0w29-0009308000-82278eb8da082405aa23
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  303.0951 2963 999
  304.1106 436.1 147
  305.0871 109.8 37
  305.9885 43.33 15
  345.1197 58.31 20
  431.1561 72.52 24
  447.1418 38.14 13
  449.1571 812.6 274
  450.1866 136.0 46
  451.1194 48.51 16
  465.1554 232.7 78
  466.1719 38.42 13
  593.2177 37.13 13
  611.2098 2381 803
  612.2303 514.7 174
  613.2576 202.3 68
  614.1409 44.67 15
  615.0688 53.11 18
  616.0417 33.57 11
  757.2792 171.3 58
  758.2892 55.53 19
  759.3212 35.71 12
  1221.4166 58.16 20
  1222.3844 30.65 10
//