MassBank Record: RP024311



 Stearic 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: RP024311
RECORD_TITLE: Stearic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 243

CH$NAME: Stearic acid CH$NAME: octadecanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H36O2 CH$EXACT_MASS: 284.2715 CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)O CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) CH$LINK: CAS 57-11-4 CH$LINK: CHEBI 28842 CH$LINK: KEGG D00119 CH$LINK: LIPIDMAPS LMFA01010018 CH$LINK: PUBCHEM CID:5281 CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5091
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 7.705 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 100.9341 MS$FOCUSED_ION: PRECURSOR_M/Z 283.2643 MS$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$SPLASH: splash10-001i-0090000000-9005a2dbbe3bb8137279 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 283.2635 748 999 //