ACCESSION: MSBNK-RIKEN_NPDepo-CB000248
RECORD_TITLE: Aesculin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 340.2894
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: CHEMSPIDER 4444765
CH$LINK: INCHIKEY XHCADAYNFIFUHF-XKNKYKOPSA-N
CH$LINK: PUBCHEM CID:6931338

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
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  340.5000 912967.5625 689
  340.6000 1080467.2500 816
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  340.8000 1256390.3750 949
  340.9000 1209720.5000 914
  341.0000 1266236.8750 957
  341.1000 1180295.8750 891
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  341.5000 374839.7813 282
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  341.8000 210470.2969 158
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  343.3000 29254.1230 21
  357.6000 31587.6230 22
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  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
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  680.9000 185086.3906 139
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  681.5000 64427.3711 47
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  681.8000 83949.0781 62
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  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
//