MassBank Record: MPR01918



 Hesperidin; LC-ESI-QQ; MS2; pos; NIB-0638 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01918
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS2; pos; 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(+)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 28503.000 50 70.700 66507.000 118 70.800 99760.500 176 70.900 128263.500 227 71.000 190020.000 336 71.100 137764.484 243 71.200 90259.500 160 71.300 76008.000 134 71.400 61756.496 109 71.500 14251.500 25 75.100 14251.500 25 82.900 14251.500 25 84.400 38004.000 67 84.500 57006.000 101 84.600 118762.508 210 84.700 99760.500 176 84.800 190020.000 336 84.900 247025.984 437 85.000 266028.000 470 85.100 209022.000 369 85.200 171018.000 302 85.300 109261.500 193 85.400 76008.000 134 85.600 14251.500 25 87.200 19002.000 34 103.000 14251.500 25 127.300 23752.500 42 128.600 28503.000 50 128.700 47505.000 84 128.800 28503.000 50 128.900 23752.500 42 129.000 99760.500 176 129.100 52255.500 92 129.200 52255.500 92 129.300 28503.000 50 129.400 14251.500 25 136.800 14251.500 25 147.000 19002.000 34 147.100 33253.500 59 147.200 14251.500 25 147.300 23752.500 42 147.400 28503.000 50 147.500 19002.000 34 150.900 14251.500 25 152.500 23752.500 42 152.600 23752.500 42 152.700 47505.000 84 152.800 52255.500 92 152.900 71257.500 126 153.000 80758.500 143 153.100 114012.000 201 153.200 52255.500 92 153.300 61756.496 109 176.900 33253.500 59 177.000 76008.000 134 177.100 57006.000 101 177.200 47505.000 84 177.300 23752.500 42 178.600 19002.000 34 179.200 38004.000 67 194.600 19002.000 34 194.700 23752.500 42 194.800 61756.496 109 194.900 57006.000 101 195.000 57006.000 101 195.100 76008.000 134 195.200 28503.000 50 218.800 33253.500 59 218.900 28503.000 50 219.200 19002.000 34 219.300 33253.500 59 219.400 19002.000 34 245.000 23752.500 42 262.800 23752.500 42 262.900 38004.000 67 263.000 66507.000 118 263.100 38004.000 67 263.200 71257.500 126 263.400 28503.000 50 281.000 28503.000 50 281.400 19002.000 34 302.400 23752.500 42 302.600 28503.000 50 302.700 123512.992 218 302.800 147265.516 260 302.900 270778.500 479 303.000 313533.000 554 303.100 546307.500 965 303.200 565309.500 999 303.300 484551.031 856 303.400 418044.000 739 303.500 104511.000 185 303.600 33253.500 59 314.900 28503.000 50 315.000 28503.000 50 315.200 19002.000 34 315.300 19002.000 34 326.900 19002.000 34 345.300 19002.000 34 369.200 33253.500 59 //