ACCESSION: MSBNK-RIKEN_NPDepo-NGA01659
RECORD_TITLE: Lactonic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 358.3019
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$SPLASH: splash10-001i-0009000000-d020b8cdf130c306969d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  218.5 1.25 1
  218.6 3.32 3
  218.7 6.26 6
  218.8 8.2 8
  218.9 7.75 7
  219.0 5.88 5
  380.1 1.34 1
  380.2 2.61 2
  380.3 5.34 5
  380.4 8.53 8
  380.5 12.09 12
  380.6 17.68 17
  380.7 28.83 28
  380.8 48.55 48
  380.9 73.91 73
  381.0 94.38 94
  381.1 99.94 99
  381.2 89.84 89
  381.3 69.82 69
  381.4 44.93 44
  381.5 20.16 20
  381.6 2.65 2
//