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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01658
RECORD_TITLE: Lactonic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0009000000-f059985aba8a7545b4d0
PK$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
//

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