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MassBank Record: TY000205

Epihesperidin; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000205
RECORD_TITLE: Epihesperidin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Epihesperidin
CH$NAME: (2R)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
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$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 12.487050 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 301.065400
MS$FOCUSED_ION: PRECURSOR_M/Z 609.181900

PK$SPLASH: splash10-0udi-0029000000-6566bcc3d14e40e025a4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  198.035800 88264.000000 7
  199.037700 792913.000000 64
  200.042200 179053.000000 14
  201.022000 179892.000000 14
  214.061000 61355.000000 5
  215.032200 431595.000000 35
  216.033800 121901.000000 10
  217.051900 44209.000000 4
  224.044400 111394.000000 9
  225.052300 74733.000000 6
  227.031600 338168.000000 27
  233.080200 69479.000000 6
  240.041200 161252.000000 13
  241.054700 249631.000000 20
  242.055300 713164.000000 57
  243.058000 136323.000000 11
  257.067000 161180.000000 13
  258.054000 210332.000000 17
  268.043700 277107.000000 22
  283.052400 418716.000000 34
  284.071800 76873.000000 6
  285.044400 80473.000000 6
  286.051200 678497.000000 54
  287.043400 130706.000000 10
  292.030500 88264.000000 7
  301.065400 12462671.000000 999
  301.232100 223787.000000 18
  301.382200 317445.000000 25
  301.599100 181829.000000 15
  301.832800 74175.000000 6
  302.066600 2889339.000000 232
  302.233600 66366.000000 5
  302.601300 52333.000000 4
  303.069500 339370.000000 27
  307.064000 110907.000000 9
  310.051700 103359.000000 8
  325.068500 334603.000000 27
//

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