MassBank Record: MPR01821



 Hesperidin; LC-APCI-TOF; MS2; neg; NIB-0664 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01821
RECORD_TITLE: Hesperidin; LC-APCI-TOF; MS2; neg; 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(-)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 99.229 115 164.010 148.103 172 164.015 151.065 175 164.021 139.217 162 199.040 108.115 126 242.033 103.672 120 242.040 128.850 150 242.047 156.989 182 242.054 156.989 182 242.061 158.470 184 242.068 108.115 126 242.075 119.964 139 257.071 103.672 120 286.013 171.800 199 286.020 174.762 203 286.028 244.370 284 286.035 266.586 310 286.043 228.079 265 286.050 199.939 232 286.058 162.914 189 286.066 122.926 143 300.632 114.039 132 300.640 173.281 201 300.648 165.876 193 300.656 170.319 198 300.663 201.420 234 300.671 161.433 187 300.679 133.293 155 300.973 103.672 120 300.981 102.191 119 300.989 148.103 172 300.997 235.484 273 301.004 282.877 328 301.012 367.296 426 301.020 389.512 452 301.028 509.475 591 301.035 678.313 788 301.043 739.035 858 301.051 860.480 999 301.059 848.632 985 301.066 761.251 884 301.074 638.325 741 301.082 534.653 621 301.090 540.577 628 301.097 453.196 526 301.105 348.043 404 301.113 282.877 328 301.121 213.269 248 301.128 152.546 177 301.245 145.141 169 301.253 173.281 201 301.260 122.926 143 301.431 100.710 117 301.439 97.748 113 302.013 106.634 124 302.021 158.470 184 302.029 234.003 272 302.037 373.220 433 302.044 521.323 605 302.052 632.401 734 302.060 709.414 824 302.068 719.782 836 302.075 561.311 652 302.083 404.322 469 302.091 302.131 351 302.099 223.636 260 302.107 214.750 249 302.114 152.546 177 302.122 182.167 211 302.130 149.584 174 302.138 131.812 153 302.145 114.039 132 302.153 105.153 122 303.063 140.698 163 303.071 127.369 148 303.078 136.255 158 325.031 136.255 158 325.039 194.015 225 325.047 308.055 358 325.056 398.398 463 325.064 376.182 437 325.072 371.739 432 325.080 311.017 361 325.088 260.662 303 325.096 149.584 174 343.059 125.888 146 343.067 168.838 196 343.075 195.496 227 343.083 198.458 230 343.092 171.800 199 343.100 174.762 203 343.108 125.888 146 609.146 112.558 131 609.157 162.914 189 609.168 131.812 153 609.179 145.141 169 609.190 133.293 155 609.201 114.039 132 609.212 131.812 153 609.223 118.483 138 //