ACCESSION: MSBNK-BGC_Munich-RP024702
RECORD_TITLE: 12-Methyltetradecanoic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 247

CH$NAME: 12-Methyltetradecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₃₀O₂
CH$EXACT_MASS: 242.2246
CH$SMILES: CCC(C)CCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
CH$LINK: CAS 5502-94-3
CH$LINK: CHEBI 39251
CH$LINK: KEGG C16665
CH$LINK: LIPIDMAPS LMFA01020008
CH$LINK: PUBCHEM CID:21672
CH$LINK: INCHIKEY XKLJLHAPJBUBNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20368
CH$LINK: COMPTOX DTXSID10970381

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.965 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0748
MS$FOCUSED_ION: PRECURSOR_M/Z 243.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-015l-9310000000-df385fa383b917a7d4ba
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.0538 44 105
  69.0078 44 105
  69.0692 418 999
  81.0692 120 286
  83.0486 114 272
  85.1008 336 803
  93.0698 86 205
  95.0861 40 95
  103.0755 92 219
  108.094 108 258
  137.1329 58 138
  154.1301 50 119
  163.1117 36 86
  163.1432 90 215
  187.1699 38 90
  241.154 38 90
  243.2326 184 439
//