ACCESSION: MSBNK-BGC_Munich-RP024701
RECORD_TITLE: 12-Methyltetradecanoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.965 min
AC$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$SPLASH: splash10-0006-1190000000-2ee162edc30f67709ed0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  49.0526 104 17
  57.0695 226 38
  69.07 40 6
  71.0491 82 14
  71.0854 248 42
  85.1004 220 37
  89.059 60 10
  101.0591 78 13
  109.1021 38 6
  113.1208 52 8
  171.1384 54 9
  177.1624 38 6
  181.1569 36 6
  183.1986 54 9
  187.1705 214 36
  190.2055 36 6
  191.1418 48 8
  195.1383 88 15
  200.2026 48 8
  205.1826 52 8
  208.0015 58 9
  221.1922 38 6
  223.2054 50 8
  226.1799 54 9
  233.1653 58 9
  240.1595 40 6
  243.2318 5802 999
  245.1178 56 9
  245.1303 74 12
//