MassBank Record: MPR01819



 Hesperidin; LC-APCI-TOF; MS2; neg; NIB-0638 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01819
RECORD_TITLE: Hesperidin; LC-APCI-TOF; MS2; neg; 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(-)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 84.419 99 164.010 96.267 113 164.015 91.824 108 164.027 82.938 97 242.040 94.786 111 242.047 96.267 113 242.054 96.267 113 242.061 111.077 130 242.068 81.457 95 242.075 77.014 90 257.063 74.051 87 286.013 87.381 102 286.020 156.989 184 286.028 180.686 212 286.035 182.167 213 286.043 174.761 205 286.050 140.698 165 286.058 124.406 146 286.066 102.191 120 286.073 75.532 88 300.640 97.748 114 300.648 140.698 165 300.656 159.951 187 300.663 152.546 179 300.671 149.584 175 300.679 117.001 137 300.687 78.495 92 300.973 77.014 90 300.981 82.938 97 300.989 109.596 128 300.997 161.432 189 301.004 219.192 257 301.012 273.990 321 301.020 395.435 463 301.028 493.183 578 301.035 605.741 709 301.043 744.958 872 301.051 808.642 947 301.059 853.073 999 301.066 747.920 876 301.074 601.298 704 301.082 487.259 571 301.090 450.233 527 301.097 420.612 493 301.105 348.042 408 301.113 337.675 395 301.121 265.104 310 301.128 194.015 227 301.136 140.698 165 301.144 93.305 109 301.253 75.532 88 301.431 74.051 87 302.013 75.532 88 302.021 121.444 142 302.029 202.901 238 302.037 322.864 378 302.044 404.321 473 302.052 553.905 649 302.060 601.298 704 302.068 593.893 695 302.075 469.486 550 302.083 346.561 406 302.091 273.990 321 302.099 183.648 215 302.107 140.698 165 302.114 165.875 194 302.122 93.305 109 302.130 112.558 132 302.138 115.520 135 302.153 75.532 88 303.055 79.976 94 303.063 93.305 109 303.071 90.343 106 303.078 97.748 114 303.086 74.051 87 325.031 105.153 123 325.039 142.179 167 325.047 213.268 250 325.056 275.471 323 325.064 288.801 338 325.072 296.206 347 325.080 241.408 283 325.088 198.458 232 325.096 131.812 154 325.104 87.381 102 343.059 78.495 92 343.067 99.229 116 343.075 124.406 146 343.083 128.850 151 343.092 118.482 139 343.100 124.406 146 343.108 97.748 114 343.117 74.051 87 609.146 77.014 90 609.157 103.672 121 609.168 122.925 144 609.179 122.925 144 609.190 99.229 116 609.201 74.051 87 609.223 79.976 94 //