MassBank Record: RP003203



 Heptadecanoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP003203
RECORD_TITLE: Heptadecanoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 32

CH$NAME: Heptadecanoyl Ethanolamide CH$NAME: Margaroyl-ethanolamine CH$NAME: N-(2-hydroxyethyl)heptadecanamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C19H39NO2 CH$EXACT_MASS: 313.29808 CH$SMILES: CCCCCCCCCCCCCCCCC(=O)NCCO CH$IUPAC: InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22) CH$LINK: CAS 53832-59-0 CH$LINK: LIPIDMAPS LMFA08040049 CH$LINK: PUBCHEM CID:14455158 CH$LINK: INCHIKEY GCCFMSAXQJECNH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21467441
AC$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 6.999 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 314.3054 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: splash10-03di-9000000000-1fe6dcb7ec0818a5a81f PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 57.0694 14852 191 62.0595 77640 999 64.0629 156 2 65.0579 82 1 67.0537 8562 110 69.0693 2996 38 71.0851 15620 200 73.0273 414 5 79.0542 524 6 81.0696 4048 52 83.0855 1454 18 85.101 3716 47 93.0694 104 1 95.0854 2706 34 97.101 302 3 109.1019 478 6 110.1081 88 1 296.295 1728 22 297.2793 412 5 297.2959 552 7 //