ACCESSION: MSBNK-RIKEN-PR100438
RECORD_TITLE: Lignoceric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Lignoceric acid
CH$NAME: Carboxylic Acid C24
CH$NAME: Tetracosaoic acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C₂₄H₄₈O₂
CH$EXACT_MASS: 368.36543
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
CH$LINK: CAS 557-59-5
CH$LINK: CHEMSPIDER 10724
CH$LINK: KEGG C08320
CH$LINK: KNAPSACK C00001223
CH$LINK: LIPIDBANK DFA0024
CH$LINK: LIPIDMAPS LMFA01010024
CH$LINK: PUBCHEM CID:11197
CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021664

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 369.37321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-3c3e69329be8a7148076
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  99.5365 10.69 77
  105.0970 138.8 999
  147.1068 7.806 56
  369.2571 16.15 116
//