ACCESSION: MSBNK-BGC_Munich-RP024601
RECORD_TITLE: 13-methylmyristic acid; LC-ESI-QTOF; MS2; CE: 10; 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 246

CH$NAME: 13-methylmyristic acid
CH$NAME: 13-methyltetradecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₃₀O₂
CH$EXACT_MASS: 242.2246
CH$SMILES: CC(C)CCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
CH$LINK: CAS 2485-71-4
CH$LINK: CHEBI 39250
CH$LINK: LIPIDMAPS LMFA01020009
CH$LINK: PUBCHEM CID:151014
CH$LINK: INCHIKEY ZOCYQVNGROEVLU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 133106
CH$LINK: COMPTOX DTXSID90179552

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.986 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0749
MS$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$SPLASH: splash10-0006-0190000000-97300627e396667ebb67
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.0447 84 14
  79.0751 36 6
  87.011 40 7
  88.1245 68 11
  95.085 84 14
  97.1016 40 7
  100.2188 38 6
  104.1061 40 7
  118.9994 36 6
  121.1019 56 9
  133.0757 46 8
  139.1115 50 8
  154.9998 66 11
  157.0865 48 8
  157.1236 126 22
  174.1284 104 18
  179.1417 52 9
  183.1005 56 9
  185.1172 60 10
  189.1147 100 17
  205.1964 60 10
  212.1524 60 10
  213.0559 50 8
  213.1848 70 12
  218.0847 98 17
  225.2231 42 7
  228.0667 46 8
  236.153 74 13
  240.159 46 8
  241.1888 82 14
  243.232 5664 999
//