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MassBank Record: TY000035

Epihesperidin; LC-ESI-ITTOF; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000035
RECORD_TITLE: Epihesperidin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Epihesperidin
CH$NAME: 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2R)-
CH$NAME: (2R)-Hesperidin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.18977
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17+,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 369593-42-0
CH$LINK: INCHIKEY QUQPHWDTPGMPEX-UTWYECKDSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 726.901 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0ik9-0004409000-e1aa378dceab6dfc13b9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  303.0821 15722435 563
  304.0844 2992309 107
  345.0903 2577468 92
  413.1193 2624719 94
  431.1310 4140668 148
  447.1234 1455635 52
  449.1412 8917068 319
  450.1360 1937222 69
  465.1342 2193523 79
  611.1934 27907999 999
  612.1954 8912947 319
  613.1976 2392057 86
  628.2178 2123908 76
  1238.4006 2855055 102
  1239.4041 1679351 60
//

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