MassBank Record: NGA02316

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Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

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

ACCESSION: NGA02316
RECORD_TITLE: Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0090000000-610a450e5fdb73e048f0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  200.2 0.68 0
  200.3 2.64 2
  200.4 7.23 7
  200.5 14.32 14
  200.6 24.07 24
  200.7 37.2 37
  200.8 52.57 52
  200.9 66.29 66
  201.0 77.01 76
  201.1 88.44 88
  201.2 100.0 99
  201.3 99.58 99
  201.4 76.5 76
  201.5 38.99 38
  201.6 8.07 8
  201.7 0.0 0
  204.7 0.61 0
  204.8 2.12 2
  204.9 5.04 5
  205.0 8.21 8
  205.1 9.93 9
  205.2 9.13 9
  205.3 6.25 6
  205.4 2.93 2
//