MassBank Record: NGA02314



 Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02314
RECORD_TITLE: Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe, Carboxylic acids

CH$NAME: Barbatic acid CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C19H20O7 CH$EXACT_MASS: 360.36705000000006 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: PUBCHEM CID:146680 CH$LINK: INCHIKEY NMKBRSYSHBPUPY-UHFFFAOYSA-N
AC$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$SPLASH: splash10-0udi-0090000000-05c471eae1232b6fdfb1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 200.3 1.57 1 200.4 4.21 4 200.5 10.01 9 200.6 21.01 20 200.7 37.12 37 200.8 56.03 55 200.9 74.5 74 201.0 90.02 89 201.1 99.75 99 201.2 98.98 98 201.3 83.69 83 201.4 56.32 56 201.5 26.95 26 201.6 6.65 6 201.7 0.39 0 //