MassBank Record: CB000248



 Aesculin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000248
RECORD_TITLE: Aesculin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C15H16O9
COMMENT: Bottle Name:Esculin sesquihydrate
COMMENT: PRIME Parent Name:6,7-Dihydroxycoumarin-6-glucoside
COMMENT: PRIME in-house No.:V0125, Coumarins

CH$NAME: Esculin CH$NAME: Esculoside CH$NAME: Aesculin CH$NAME: Esculetin-6-beta-D-glucopyranoside CH$NAME: Aesculinum CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C15H16O9 CH$EXACT_MASS: 340.28937 CH$SMILES: O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 CH$IUPAC: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15+/m0/s1 CH$LINK: CAS 531-75-9 CH$LINK: PUBCHEM CID:4444765 CH$LINK: INCHIKEY XHCADAYNFIFUHF-XKNKYKOPSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0809001000-fb092420248d19263b95 PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 119.2000 102730.8906 76 119.3000 198119.8438 148 119.4000 301761.3438 227 119.5000 247977.0625 186 119.6000 84575.1328 62 119.7000 65451.8203 48 119.8000 54694.9609 40 120.0000 75696.4453 56 120.1000 36026.9531 26 122.8000 33181.2227 24 132.7000 34945.5859 25 178.3000 54638.0469 40 178.4000 390149.8438 294 178.5000 854573.1250 645 178.6000 1070109.0000 808 178.7000 1060831.8750 801 178.8000 1142163.0000 863 178.9000 1321728.5000 999 179.0000 1141252.2500 862 179.1000 1074150.0000 811 179.2000 976256.6250 737 179.3000 816781.8750 616 179.4000 654290.6250 494 179.5000 247749.3906 186 179.6000 139042.4531 104 179.7000 118723.9141 88 179.8000 157938.0938 118 179.9000 136082.8594 101 180.0000 101763.3672 75 180.1000 142457.3125 106 180.2000 112463.3203 84 180.3000 115650.5469 86 180.4000 66703.9531 49 198.0000 64939.5977 48 221.5000 81160.2656 60 340.3000 194135.8125 145 340.4000 477342.9688 360 340.5000 912967.5625 689 340.6000 1080467.2500 816 340.7000 1201240.1250 907 340.8000 1256390.3750 949 340.9000 1209720.5000 914 341.0000 1266236.8750 957 341.1000 1180295.8750 891 341.2000 1036074.0000 782 341.3000 1125316.2500 850 341.4000 472676.0625 356 341.5000 374839.7813 282 341.6000 276832.6875 208 341.7000 228398.4531 171 341.8000 210470.2969 158 341.9000 254522.2344 191 342.0000 249513.7188 187 342.1000 236423.3906 177 342.2000 177118.3594 133 342.3000 395784.4063 298 342.4000 192314.5625 144 342.5000 43425.8633 31 342.6000 53556.6680 39 342.7000 50540.1875 37 342.8000 64256.6211 47 342.9000 34547.1836 25 343.0000 36083.8789 26 343.1000 49401.9023 36 343.3000 29254.1230 21 357.6000 31587.6230 22 357.8000 48149.7773 35 357.9000 55321.0234 40 358.0000 39726.4180 29 358.1000 35059.4141 25 381.8000 37449.8281 27 432.9000 41433.8438 30 680.3000 67785.3281 50 680.4000 124187.7188 92 680.5000 209673.5000 157 680.6000 243765.3438 183 680.7000 230788.8281 173 680.8000 231642.5469 174 680.9000 185086.3906 139 681.0000 197607.6094 148 681.1000 148831.7656 111 681.2000 145359.9531 108 681.3000 72110.8281 53 681.4000 45759.3672 33 681.5000 64427.3711 47 681.6000 65907.1484 48 681.7000 54922.6172 40 681.8000 83949.0781 62 681.9000 161580.6406 121 682.0000 129765.3594 97 682.1000 62776.8398 46 682.2000 30961.5625 22 682.8000 29652.5215 21 697.4000 37905.1445 27 697.5000 30221.6719 21 697.6000 127545.6953 95 697.7000 93396.9141 69 697.8000 79680.4766 59 697.9000 67386.9297 49 698.0000 40067.9063 29 698.1000 44905.6523 32 698.2000 31530.7031 22 //