MassBank Record: NGA02315

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Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+

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

ACCESSION: NGA02315
RECORD_TITLE: Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0090000000-93544c399812cf6e46cf
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  200.1 0.67 0
  200.2 1.82 1
  200.3 4.15 4
  200.4 7.83 7
  200.5 14.38 14
  200.6 25.8 25
  200.7 42.31 42
  200.8 60.72 60
  200.9 76.92 76
  201.0 89.67 89
  201.1 98.99 98
  201.2 99.99 99
  201.3 84.41 84
  201.4 52.67 52
  201.5 19.16 19
  201.6 1.01 1
  204.5 1.54 1
  204.6 3.6 3
  204.7 7.79 7
  204.8 12.96 12
  204.9 16.51 16
  205.0 17.35 17
  205.1 16.85 16
  205.2 15.95 15
  205.3 13.73 13
  205.4 8.84 8
  205.5 3.79 3
  383.1 1.41 1
  383.2 3.29 3
  383.3 5.4 5
  383.4 5.92 5
  383.5 4.31 4
  383.6 2.05 2
//