MassBank Record: MPR01864



 Hesperidin; LC-ESI-QQ; MS; pos; NIB-0638 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01864
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS; pos; NIB-0638
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-0638
COMMENT: NIB-0638(+)hesperidinQqQ.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: API3000, AB Sciex AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 1000 AC$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: RETENTION_TIME 11.943 AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 100.000 1080120.125 313 100.100 1008112.125 292 100.200 1044116.063 303 100.300 675075.125 196 100.400 585065.063 170 101.000 252028.031 73 101.100 279031.031 81 101.200 243027.016 70 101.600 360040.000 104 101.800 549061.063 159 101.900 549061.063 159 102.000 549061.063 159 102.100 576064.000 167 102.200 432048.031 125 102.300 396044.031 115 113.700 378042.000 110 113.800 477053.031 138 113.900 450050.031 130 114.000 360040.000 104 114.100 297033.031 86 114.200 342038.031 99 114.300 252028.031 73 114.400 288032.000 83 155.500 234026.016 68 155.600 270030.031 78 155.700 477053.031 138 155.800 387043.031 112 155.900 441049.063 128 156.000 486054.031 141 156.100 225025.016 65 162.900 234026.016 68 174.100 234026.016 68 174.200 225025.016 65 198.100 243027.016 70 198.300 279031.031 81 199.200 252028.031 73 213.800 261029.016 76 213.900 279031.031 81 214.000 450050.031 130 214.300 279031.031 81 215.100 252028.031 73 222.500 288032.000 83 222.600 540060.063 157 222.700 324036.031 94 222.900 576064.000 167 223.000 783087.063 227 223.100 837093.000 243 223.200 810090.000 235 223.300 477053.031 138 223.400 288032.000 83 296.800 270030.031 78 296.900 522058.031 151 297.000 468052.031 136 297.100 648072.063 188 297.200 486054.031 141 297.300 594066.063 172 297.400 360040.000 104 298.200 225025.016 65 302.900 396044.031 115 303.000 315035.031 91 303.100 270030.031 78 303.200 342038.031 99 303.300 342038.031 99 371.000 360040.000 104 371.100 522058.031 151 371.200 396044.031 115 371.300 369041.031 107 371.400 288032.000 83 448.900 351039.000 102 449.000 504056.063 146 449.100 567063.000 164 449.200 468052.031 136 449.300 576064.000 167 449.400 315035.031 91 449.500 261029.016 76 465.100 252028.031 73 465.200 369041.031 107 611.000 1386154.000 402 611.100 2916324.000 845 611.200 3177353.250 921 611.300 3447383.250 999 611.400 2826314.000 819 611.500 2421269.000 702 611.600 1818202.000 527 611.700 477053.031 138 611.800 243027.016 70 611.900 729081.000 211 612.000 1071119.125 310 612.100 1278142.125 370 612.200 1242138.000 360 612.300 1287143.125 373 612.400 1206134.125 350 612.500 855095.000 248 612.900 333037.000 97 613.000 315035.031 91 613.100 333037.000 97 613.200 360040.000 104 613.300 396044.031 115 613.400 270030.031 78 757.300 261029.016 76 //