MassBank Record: TY000205



 Epihesperidin; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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$LINK: CAS 369593-42-0
AC$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, (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 //