ACCESSION: MSBNK-RIKEN_NPDepo-CB000267
RECORD_TITLE: Barbatic 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$NAME: Barbatic acid
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₁₉H₂₀O₇
CH$EXACT_MASS: 360.3671
CH$SMILES: COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C
CH$IUPAC: InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
CH$LINK: CAS 17636-16-7
CH$LINK: CHEMSPIDER 146680
CH$LINK: INCHIKEY NMKBRSYSHBPUPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40170115
CH$LINK: PUBCHEM CID:167666

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$SPLASH: splash10-0w29-0923000000-41e11959b051ee10dd67
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
  100.0000 6814.4688 26
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//