MassBank Record: NGA02313

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Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NGA02313
RECORD_TITLE: Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-0udi-0091000000-ddb661130220b9a3af84
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  200.5 0.0 0
  200.6 4.28 4
  200.7 24.15 24
  200.8 54.28 54
  200.9 73.5 73
  201.0 67.76 67
  201.1 44.75 44
  201.2 21.46 21
  201.3 6.72 6
  320.9 5.32 5
  321.0 8.54 8
  321.1 11.43 11
  321.2 10.75 10
  321.3 6.99 6
//