MassBank Record: NGA02315



 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) \n

ACCESSION: NGA02315
RECORD_TITLE: Barbatic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0090000000-93544c399812cf6e46cf PK$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 //