MassBank Record: MPR01818



 Hesperidin; LC-APCI-TOF; MS2; neg; NIB-0459 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01818
RECORD_TITLE: Hesperidin; LC-APCI-TOF; MS2; neg; NIB-0459
DATE: 2015.10.22 (Created 2015.10.22)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0459
COMMENT: NIB-0459(-)hesparidinMS2.jdx
COMMENT: CHINPI

CH$NAME: Hesperidin CH$COMPOUND_CLASS: Natural Product 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$LINK: CAS 520-26-3 CH$LINK: KEGG C09755 CH$LINK: NIKKAJI J4.480F
AC$INSTRUMENT: QSTAR-XL, AB Sciex AC$INSTRUMENT_TYPE: LC-APCI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex (3.0 x 50 mm x 2.6um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5 to 70 % (30 min) to 100 % (35 min) to 100 % (38 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 609 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 164.004 217.711 255 164.010 194.015 227 164.015 198.458 232 164.021 186.609 219 242.040 238.445 279 242.047 198.458 232 242.054 204.382 239 242.061 208.825 245 242.068 182.166 213 242.075 161.432 189 257.071 162.913 191 257.078 156.989 184 286.005 176.242 206 286.013 229.559 269 286.020 284.357 333 286.028 327.307 383 286.035 436.903 512 286.043 351.004 411 286.050 308.054 361 286.058 244.370 286 286.066 186.609 219 300.625 168.837 198 300.632 191.053 224 300.640 234.002 274 300.648 223.635 262 300.656 225.116 264 300.663 220.673 258 300.671 201.420 236 300.981 177.723 208 300.989 226.597 265 300.997 287.319 336 301.004 389.510 456 301.012 379.143 444 301.020 484.296 567 301.028 564.272 661 301.035 629.437 737 301.043 676.830 793 301.051 636.842 746 301.059 696.083 815 301.066 663.500 777 301.074 699.045 819 301.082 608.702 713 301.090 502.068 588 301.097 429.498 503 301.105 339.155 397 301.113 222.154 260 301.121 165.875 194 301.245 234.002 274 301.253 269.547 316 301.260 232.521 272 301.268 208.825 245 301.431 161.432 189 302.013 168.837 198 302.021 273.990 321 302.029 340.636 399 302.037 571.677 669 302.044 636.842 746 302.052 777.539 911 302.060 853.072 999 302.068 666.462 780 302.075 539.094 631 302.083 411.726 482 302.091 345.079 404 302.099 282.876 331 302.107 248.813 291 302.114 273.990 321 302.122 235.483 276 302.130 159.951 187 303.055 165.875 194 303.063 207.344 243 303.071 176.242 206 303.078 167.356 196 325.031 231.040 271 325.039 364.333 427 325.047 459.119 538 325.056 484.296 567 325.064 494.663 579 325.072 459.119 538 325.080 380.624 446 325.088 256.218 300 325.096 182.166 213 326.056 162.913 191 326.064 164.394 193 326.072 171.799 201 343.059 236.964 277 343.067 271.028 317 343.075 272.509 319 343.083 337.674 395 343.092 296.206 347 343.100 204.382 239 343.108 161.432 189 609.135 199.939 234 609.146 268.066 314 609.157 279.914 328 609.168 294.724 345 609.179 285.838 335 609.190 257.699 302 609.201 238.445 279 609.212 173.280 203 609.223 168.837 198 //