MassBank Record: MPR01929



 Hesperidin; LC-ESI-QQ; MS2; pos; NIB-0673 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01929
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS2; 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(+)hesperidinQqQMS2.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 MS2 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: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 611 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 70.700 57006.000 69 70.800 95009.992 114 70.900 152015.984 183 71.000 128263.492 154 71.100 171018.000 206 71.200 85509.000 103 71.300 161516.984 194 71.400 52255.500 63 75.100 23752.498 29 84.400 28503.000 34 84.500 95009.992 114 84.600 180519.000 217 84.700 156766.484 188 84.800 242275.500 291 84.900 299281.500 360 85.000 313532.969 377 85.100 289780.469 348 85.200 280279.469 337 85.300 156766.484 188 85.400 33253.500 40 102.800 19001.998 23 128.600 23752.498 29 128.700 47504.996 57 128.800 99760.500 120 128.900 128263.492 154 129.000 99760.500 120 129.100 99760.500 120 129.200 114012.000 137 129.300 23752.498 29 147.100 23752.498 29 147.200 38003.996 46 147.400 23752.498 29 151.000 19001.998 23 152.700 42754.500 51 152.800 57006.000 69 152.900 85509.000 103 153.000 71257.500 86 153.100 66507.000 80 153.200 57006.000 69 153.300 61756.496 74 176.900 23752.498 29 177.000 52255.500 63 177.100 33253.500 40 177.200 90259.500 108 177.300 61756.496 74 178.800 38003.996 46 179.000 33253.500 40 179.100 19001.998 23 179.200 28503.000 34 194.700 52255.500 63 194.800 61756.496 74 194.900 114012.000 137 195.000 57006.000 69 195.100 71257.500 86 195.200 95009.992 114 218.700 19001.998 23 218.800 47504.996 57 218.900 23752.498 29 219.000 19001.998 23 219.100 38003.996 46 219.200 33253.500 40 244.600 19001.998 23 244.800 23752.498 29 245.100 42754.500 51 245.200 23752.498 29 245.300 19001.998 23 262.600 23752.498 29 262.800 33253.500 40 262.900 57006.000 69 263.000 71257.500 86 263.100 61756.496 74 263.200 33253.500 40 263.300 42754.500 51 263.400 23752.498 29 280.900 23752.498 29 281.000 33253.500 40 281.100 23752.498 29 281.200 28503.000 34 281.300 71257.500 86 281.600 23752.498 29 302.600 85509.000 103 302.700 142515.000 171 302.800 161516.984 194 302.900 370538.969 445 303.000 551058.000 662 303.100 712575.000 856 303.200 831337.500 999 303.300 646067.938 776 303.400 560558.938 674 303.500 161516.984 194 303.600 52255.500 63 303.800 28503.000 34 315.300 23752.498 29 315.500 23752.498 29 327.200 28503.000 34 345.000 38003.996 46 368.800 28503.000 34 369.200 23752.498 29 395.000 23752.498 29 395.100 23752.498 29 //