ACCESSION: MSBNK-BGC_Munich-RP024801
RECORD_TITLE: Pentadecanoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.036 min
AC$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$SPLASH: splash10-0006-1090000000-97a5d9c6d94209af4db7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.9952 70 7
  69.0694 188 19
  71.0852 546 57
  82.2296 66 6
  85.1007 164 17
  87.0436 66 6
  89.0593 126 13
  99.1175 38 4
  103.0759 204 21
  107.0853 36 3
  109.0654 46 4
  111.1173 50 5
  117.092 44 4
  121.1009 122 12
  125.0464 72 7
  133.1459 36 3
  140.1164 44 4
  143.9855 46 4
  145.1209 56 5
  152.1439 92 9
  173.1548 50 5
  194.1032 84 8
  199.0161 76 8
  205.1952 64 6
  207.2123 40 4
  223.1811 82 8
  223.2053 66 6
  226.0982 48 5
  227.1522 48 5
  227.162 96 10
  232.171 40 4
  243.232 9454 999
//