MassBank Record: MPR01875



 Hesperidin; LC-ESI-QQ; MS; pos; NIB-0673 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01875
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS; pos; NIB-0673
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-0673
COMMENT: NIB-0673(+)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 1143127.000 312 100.100 1197132.875 327 100.200 1215135.000 332 100.300 981108.938 268 100.400 477052.969 130 101.600 297032.969 81 101.800 486053.969 133 101.900 594065.938 162 102.000 540060.000 148 102.100 531058.938 145 102.200 423047.000 116 102.300 360040.000 98 113.800 387043.000 106 113.900 477052.969 130 114.000 468052.000 128 114.100 360040.000 98 114.200 270030.000 74 114.300 234026.000 64 155.500 288031.969 79 155.600 288031.969 79 155.700 306033.969 84 155.800 396043.969 108 155.900 342037.969 94 156.000 324035.969 89 156.100 297032.969 81 171.100 297032.969 81 171.300 234026.000 64 213.800 288031.969 79 213.900 360040.000 98 214.000 252027.984 69 214.100 378042.000 103 214.200 351038.969 96 214.300 252027.984 69 214.600 225025.000 62 214.900 297032.969 81 215.000 324035.969 89 215.100 234026.000 64 215.200 333036.969 91 215.300 225025.000 62 222.500 261028.984 71 222.600 450050.000 123 222.700 414045.969 113 222.900 387043.000 106 223.000 603066.938 165 223.100 549061.000 150 223.200 450050.000 123 223.300 369041.000 101 223.400 279030.969 76 224.000 252027.984 69 296.800 306033.969 84 296.900 351038.969 96 297.000 567063.000 155 297.100 576063.938 157 297.200 576063.938 157 297.300 531058.938 145 297.400 468052.000 128 297.500 324035.969 89 297.900 279030.969 76 302.900 450050.000 123 303.000 468052.000 128 303.100 252027.984 69 303.200 306033.969 84 303.300 315034.969 86 303.400 261028.984 71 371.000 459050.969 125 371.100 423047.000 116 371.200 351038.969 96 371.300 405045.000 111 448.900 414045.969 113 449.000 783087.000 214 449.100 1080120.000 295 449.200 819091.000 224 449.300 918101.938 251 449.400 621068.938 170 449.500 486053.969 133 449.600 342037.969 94 450.100 243026.984 66 465.100 252027.984 69 465.200 261028.984 71 610.900 396043.969 108 611.000 1593176.750 436 611.100 3267362.500 893 611.200 3654405.750 999 611.300 3366373.750 920 611.400 3204355.750 876 611.500 2727302.750 746 611.600 1872208.000 512 611.700 603066.938 165 611.800 270030.000 74 611.900 828091.938 226 612.000 1179131.000 322 612.100 1305144.875 357 612.200 1332147.875 364 612.300 1161129.000 317 612.400 1107123.000 303 612.500 666073.938 182 612.700 270030.000 74 613.100 324035.969 89 613.200 234026.000 64 613.300 333036.969 91 //