MassBank Record: MPR01865
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Hesperidin; LC-ESI-QQ; MS; pos; NIB-0663
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR01865
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS; pos; NIB-0663
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-0663
COMMENT: NIB-0663(+)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 1494166.125 339
100.100 1854206.125 421
100.200 1530169.875 347
100.300 675075.063 153
100.400 702078.000 159
101.000 369040.969 84
101.100 360040.000 82
101.200 315035.000 72
101.600 720080.000 163
101.800 837092.938 190
101.900 1485165.000 337
102.000 1323147.000 300
102.100 1197133.000 272
102.200 981109.000 223
102.300 1008112.063 229
113.100 261029.000 59
113.600 360040.000 82
113.700 333037.000 76
113.800 639071.000 145
113.900 630070.000 143
114.000 450050.000 102
114.100 396044.000 90
114.200 540060.000 123
114.300 549061.000 125
114.400 450050.000 102
114.700 279031.000 63
115.000 324036.000 74
115.100 342038.000 78
115.200 279031.000 63
155.600 297033.000 67
155.700 360040.000 82
155.800 324036.000 74
155.900 423047.000 96
156.000 459051.000 104
156.100 261029.000 59
198.200 333037.000 76
198.300 288032.000 65
213.800 333037.000 76
213.900 387043.000 88
214.000 270030.000 61
214.100 378042.000 86
222.600 522058.000 118
222.700 297033.000 67
222.900 540060.000 123
223.000 639071.000 145
223.100 684076.000 155
223.200 549061.000 125
223.300 450050.000 102
281.100 270030.000 61
296.800 549061.000 125
296.900 414046.000 94
297.000 738081.938 168
297.100 729081.000 165
297.200 810090.063 184
297.300 531059.000 121
297.400 522058.000 118
298.000 279031.000 63
302.800 378042.000 86
302.900 567063.000 129
303.000 531059.000 121
303.100 477053.000 108
303.200 414046.000 94
303.300 450050.000 102
303.400 531059.000 121
371.000 351039.000 80
371.100 369040.969 84
371.200 450050.000 102
371.300 351039.000 80
448.900 486053.969 110
449.000 837092.938 190
449.100 945105.000 215
449.200 873097.000 198
449.300 774086.000 176
449.400 522058.000 118
449.500 504056.031 114
449.600 279031.000 63
450.000 297033.000 67
450.300 270030.000 61
465.400 279031.000 63
610.900 504056.031 114
611.000 2034225.875 462
611.100 3825425.000 868
611.200 3825425.000 868
611.300 4401489.000 999
611.400 3456384.250 784
611.500 2592288.000 588
611.600 2043227.000 464
611.700 513057.000 116
611.900 1143127.125 259
612.000 1368152.000 311
612.100 1485165.000 337
612.200 1467163.125 333
612.300 1503167.000 341
612.400 1593177.000 362
612.500 1098122.000 249
612.900 279031.000 63
613.100 351039.000 80
613.200 531059.000 121
613.300 315035.000 72
613.400 351039.000 80
//