MassBank Record: NGA01657



 Lactonic 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) \n

ACCESSION: NGA01657
RECORD_TITLE: Lactonic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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-e3856abc26bf6b96e370 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 380.2 0.99 0 380.3 3.27 3 380.4 6.44 6 380.5 10.31 10 380.6 16.39 16 380.7 26.74 26 380.8 40.44 40 380.9 54.16 54 381.0 67.97 67 381.1 84.9 84 381.2 99.96 99 381.3 97.2 97 381.4 68.25 68 381.5 27.8 27 381.6 1.3 1 //