MassBank Record: NGA01658



 Lactonic 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: NGA01658
RECORD_TITLE: Lactonic 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
COMMENT: SubCategory_DNP: Lipids, Fatty acids

CH$NAME: Lactonic acid CH$COMPOUND_CLASS: Aliphatic natural products CH$FORMULA: C12H22O12 CH$EXACT_MASS: 358.30194 CH$SMILES: O=C(O)[C@@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO CH$IUPAC: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6-,7+,8-,9+,10?,12-/m0/s1 CH$LINK: CAS 65563-73-7 CH$LINK: INCHIKEY JYTUSYBCFIZPBE-LLTWZBGYSA-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: splash10-001i-0009000000-f059985aba8a7545b4d0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 380.3 2.02 2 380.4 4.38 4 380.5 8.09 8 380.6 15.54 15 380.7 30.73 30 380.8 54.85 54 380.9 81.04 80 381.0 97.73 97 381.1 99.95 99 381.2 92.44 92 381.3 79.11 79 381.4 57.86 57 381.5 30.23 30 381.6 6.73 6 381.7 0.0 0 //