MassBank Record: RP024801



 Pentadecanoic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 13249
AC$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 //