MassBank Record: MPR01866



 Hesperidin; LC-ESI-QQ; MS; pos; NIB-0664 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01866
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS; pos; NIB-0664
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-0664
COMMENT: NIB-0664(+)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 11.960 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 990110.000 273 100.100 1143127.000 316 100.200 837093.000 231 100.300 576064.000 159 100.400 342038.031 94 101.600 585064.938 162 101.700 351039.031 97 101.800 1017113.000 281 101.900 873097.000 241 102.000 909101.000 251 102.100 990110.000 273 102.200 747083.000 206 102.300 729081.000 201 113.700 279031.000 77 113.800 405045.000 112 113.900 414046.031 114 114.000 468052.000 129 114.100 261029.016 72 114.200 585064.938 162 114.300 261029.016 72 114.400 351039.031 97 115.100 261029.016 72 155.400 270030.000 75 155.600 459051.000 127 155.700 450050.000 124 155.800 477053.000 132 155.900 396044.000 109 156.000 459051.000 127 156.100 351039.031 97 198.100 252028.016 70 198.300 261029.016 72 198.400 297033.031 82 210.900 288032.000 80 213.800 252028.016 70 213.900 405045.000 112 214.200 270030.000 75 214.300 270030.000 75 215.100 288032.000 80 215.200 279031.000 77 222.500 351039.031 97 222.600 648072.000 179 222.700 405045.000 112 222.900 558062.000 154 223.000 810090.000 224 223.100 873097.000 241 223.200 612068.063 169 223.300 765084.938 211 223.400 270030.000 75 281.200 261029.016 72 281.300 261029.016 72 296.700 261029.016 72 296.800 279031.000 77 296.900 513057.000 142 297.000 531059.000 147 297.100 486054.000 134 297.200 531059.000 147 297.300 495055.000 137 297.400 279031.000 77 302.900 324036.000 89 303.000 396044.000 109 303.200 360040.000 99 303.300 297033.031 82 371.000 513057.000 142 371.100 477053.000 132 371.200 306034.031 84 371.300 342038.031 94 448.800 261029.016 72 448.900 513057.000 142 449.000 702078.063 194 449.100 747083.000 206 449.200 702078.063 194 449.300 657073.000 181 449.400 513057.000 142 449.500 414046.031 114 465.200 288032.000 80 465.300 324036.000 89 465.400 270030.000 75 610.800 369041.000 102 610.900 765084.938 211 611.000 1881208.875 519 611.100 3339370.750 922 611.200 3249361.000 897 611.300 3618402.000 999 611.400 3249361.000 897 611.500 2835315.000 783 611.600 1998222.000 552 611.700 468052.000 129 611.900 819091.000 226 612.000 1287143.000 355 612.100 1305145.000 360 612.200 1143127.000 316 612.300 1206134.125 333 612.400 1314146.000 363 612.500 801088.938 221 612.900 261029.016 72 613.000 279031.000 77 613.100 468052.000 129 613.200 423047.000 117 613.300 333037.000 92 613.400 324036.000 89 //