ACCESSION: MSBNK-BGC_Munich-RP024802
RECORD_TITLE: Pentadecanoic 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 248

CH$NAME: Pentadecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₅H₃₀O₂
CH$EXACT_MASS: 242.2246
CH$SMILES: CCCCCCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
CH$LINK: CAS 1002-84-2
CH$LINK: CHEBI 42504
CH$LINK: KEGG C16537
CH$LINK: LIPIDMAPS LMFA01010015
CH$LINK: PUBCHEM CID:13849
CH$LINK: INCHIKEY WQEPLUUGTLDZJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13249
CH$LINK: COMPTOX DTXSID2021652

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$CHROMATOGRAPHY: RETENTION_TIME 7.036 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$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$SPLASH: splash10-0ab9-9100000000-7afbfa184267e53ce724
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0543 162 215
  57.0697 608 809
  67.0541 198 263
  71.0852 750 999
  75.0434 40 53
  81.0706 92 122
  83.0498 114 151
  89.0594 260 346
  95.0847 94 125
  107.0713 86 114
  111.0804 72 95
  117.0907 42 55
  151.112 56 74
  173.1553 36 47
  241.0967 68 90
//