ACCESSION: MSBNK-BGC_Munich-RP024603
RECORD_TITLE: 13-methylmyristic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014i-9710000000-e3d7a1db60fb66bff22e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0541 170 999
  69.0693 144 846
  71.0485 54 317
  74.0958 42 246
  102.0918 56 329
  117.0572 74 434
  143.071 52 305
  172.0748 64 376
  185.1169 50 293
  198.1247 42 246
  214.1205 50 293
//