ACCESSION: MSBNK-BGC_Munich-RP024602
RECORD_TITLE: 13-methylmyristic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.986 min
AC$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$SPLASH: splash10-00ks-9120000000-03a7792ef0596c99cc61
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0696 492 999
  73.0654 48 97
  75.0439 76 154
  79.0549 36 73
  85.1009 230 467
  89.0589 290 588
  95.0851 194 393
  97.0656 106 215
  103.0752 76 154
  109.1019 86 174
  133.1598 42 85
  146.0955 48 97
  182.0817 48 97
  200.014 74 150
  200.1184 70 142
  239.0832 78 158
  243.233 66 134
  252.1454 106 215
//