ACCESSION: MSBNK-RIKEN-PR020042
RECORD_TITLE: Neoeriocitrin; 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$NAME: Eriodictyol-7-O-neohesperidoside
CH$NAME: Eriodictyol 7-O-neohesperidoside
CH$NAME: (2S)-7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one
CH$NAME: eriodictyol-7-O-neohesperidoside
CH$NAME: Neoeriocitrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.17412
CH$SMILES: O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C[C@@H](c(c2)cc(O)c(O)c2)1)=O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
CH$LINK: CAS 13241-32-2 36790-48-4 39280-04-1
CH$LINK: KEGG C09805
CH$LINK: NIKKAJI J213.772K
CH$LINK: PUBCHEM SID:11993 CID:114627
CH$LINK: INCHIKEY OBKKEZLIABHSGY-DOYQYKRZSA-N
CH$LINK: COMPTOX DTXSID70157530

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 9.66 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 597/435/289
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000j-0090350000-998b77f629f72b239568
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  287.0760 106.7 58
  288.1226 27.17 15
  289.0871 1839 999
  290.1010 304.0 165
  291.0689 66.44 36
  292.0312 29.51 16
  293.0130 28.49 15
  309.1431 50.43 27
  331.1053 34.28 19
  399.1359 20.70 11
  417.1403 63.53 35
  418.1282 22.34 12
  433.1331 64.77 35
  434.2100 21.43 12
  435.1532 491.9 267
  436.1682 129.7 70
  437.0751 30.76 17
  451.1432 170.3 93
  452.1612 23.84 13
  579.2031 34.41 19
  581.2573 24.43 13
  597.2049 1070 581
  598.2289 299.0 162
  599.2092 114.5 62
  600.2587 64.14 35
  601.1384 22.37 12
  743.2764 147.4 80
  744.3087 58.35 32
  745.2819 25.43 14
  1193.3861 33.25 18
  1194.4908 27.41 15
//