ACCESSION: MSBNK-BGC_Munich-RP024803
RECORD_TITLE: Pentadecanoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.036 min
AC$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$SPLASH: splash10-066r-9000000000-d53184bd1b3b6d6a3eb5
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0696 170 913
  60.0444 54 290
  67.0537 70 375
  69.0705 186 999
  75.0436 82 440
  88.0757 42 225
  94.0525 36 193
  97.1003 54 290
  170.0928 54 290
//