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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01660

Lactonic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01660
RECORD_TITLE: Lactonic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-0096000000-0a33734dff7c062eee6f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  218.3 3.68 3
  218.4 5.47 5
  218.5 7.71 7
  218.6 17.33 17
  218.7 36.15 36
  218.8 59.12 59
  218.9 74.84 74
  219.0 84.6 84
  219.1 94.14 94
  219.2 98.85 98
  219.3 84.23 84
  219.4 49.62 49
  219.5 15.14 15
  219.6 0.44 0
  380.0 1.6 1
  380.1 2.53 2
  380.2 7.64 7
  380.3 17.12 17
  380.4 26.27 26
  380.5 29.34 29
  380.6 27.45 27
  380.7 28.77 28
  380.8 38.61 38
  380.9 51.99 51
  381.0 58.82 58
  381.1 54.66 54
  381.2 43.84 43
  381.3 32.58 32
  381.4 22.72 22
  381.5 13.47 13
  381.6 5.7 5
//

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