MassBank Record: MPR01920



 Hesperidin; LC-ESI-QQ; MS2; pos; NIB-0664 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01920
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS2; pos; 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(+)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. 70.600 42754.496 80 70.700 66507.000 124 70.800 104510.992 194 70.900 147265.500 274 71.000 228023.969 424 71.100 190019.984 354 71.200 175768.484 327 71.300 104510.992 194 71.400 104510.992 194 82.900 14251.498 27 84.500 42754.496 80 84.600 104510.992 194 84.700 47504.996 88 84.800 147265.500 274 84.900 223273.469 416 85.000 228023.969 424 85.100 285030.000 530 85.200 190019.984 354 85.300 128263.492 239 85.400 38003.996 71 103.200 14251.498 27 110.900 19001.998 35 128.500 19001.998 35 128.600 28502.996 53 128.700 33253.500 62 128.800 52255.496 97 128.900 85508.992 159 129.000 85508.992 159 129.100 85508.992 159 129.200 42754.496 80 129.300 57005.992 106 146.700 14251.498 27 146.900 19001.998 35 147.000 52255.496 97 147.100 38003.996 71 147.200 33253.500 62 147.300 28502.996 53 147.400 19001.998 35 150.900 19001.998 35 151.200 19001.998 35 152.600 23752.498 44 152.700 71257.500 133 152.800 76007.992 141 152.900 123512.992 230 153.000 76007.992 141 153.100 85508.992 159 153.200 90259.492 168 153.300 57005.992 106 153.400 14251.498 27 176.800 66507.000 124 176.900 61756.496 115 177.000 19001.998 35 177.100 66507.000 124 177.200 42754.496 80 177.300 61756.496 115 177.400 14251.498 27 178.800 28502.996 53 178.900 19001.998 35 179.100 19001.998 35 179.200 14251.498 27 194.600 28502.996 53 194.700 52255.496 97 194.800 80758.492 150 194.900 109261.492 203 195.000 90259.492 168 195.100 95009.992 177 195.200 80758.492 150 218.800 23752.498 44 218.900 42754.496 80 219.000 14251.498 27 219.100 19001.998 35 245.200 19001.998 35 245.300 19001.998 35 261.100 23752.498 44 262.600 33253.500 62 262.700 28502.996 53 262.800 57005.992 106 262.900 42754.496 80 263.000 66507.000 124 263.100 61756.496 115 263.200 47504.996 88 263.300 33253.500 62 281.000 28502.996 53 281.100 19001.998 35 281.300 33253.500 62 302.300 23752.498 44 302.700 147265.500 274 302.800 209021.984 389 302.900 422794.469 787 303.000 342035.969 637 303.100 484550.969 902 303.200 522555.000 972 303.300 536806.438 999 303.400 432295.500 805 303.500 123512.992 230 303.600 19001.998 35 315.000 23752.498 44 315.100 23752.498 44 368.700 23752.498 44 368.900 23752.498 44 //