ACCESSION: MSBNK-RIKEN_NPDepo-CB000268
RECORD_TITLE: Diffractic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Carboxylic acids

CH$NAME: Diffractic acid
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₀H₂₂O₇
CH$EXACT_MASS: 374.3941
CH$SMILES: COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C
CH$IUPAC: InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)
CH$LINK: CAS 436-32-8
CH$LINK: CHEMSPIDER 85597
CH$LINK: INCHIKEY MIJKZXWOOXIEEU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40195883
CH$LINK: PUBCHEM CID:94870

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$SPLASH: splash10-004i-0319000000-fc1794ff2d28831910ae
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  107.3000 78684.5859 31
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  114.2000 90651.7891 36
  114.3000 118984.8359 48
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  193.2000 102429.6172 41
  193.3000 652678.3750 272
  193.4000 901456.3125 376
  193.5000 1112677.3750 464
  193.6000 1088365.1250 454
  193.7000 938397.9375 391
  193.8000 270867.3438 112
  194.3000 75349.9844 30
  194.4000 123691.2656 50
  194.5000 133719.0313 54
  194.6000 123738.5469 50
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  211.2000 109477.4141 44
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//