MassBank Record: RP029703



 N-Oleyl-Leucine; 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: RP029703
RECORD_TITLE: N-Oleyl-Leucine; 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 297

CH$NAME: N-Oleyl-Leucine CH$NAME: N-oleoyl leucine CH$NAME: (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H45NO3 CH$EXACT_MASS: 395.3399 CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O CH$IUPAC: InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/b12-11-/t22-/m0/s1 CH$LINK: CHEBI 136616 CH$LINK: LIPIDMAPS LMFA08020116 CH$LINK: PUBCHEM CID:52922067 CH$LINK: INCHIKEY UMOAAMQGRRCHPA-GJCOWUBNSA-N CH$LINK: CHEMSPIDER 58827620
AC$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 7.227 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 396.3473 MS$FOCUSED_ION: PRECURSOR_M/Z 396.3472 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: splash10-000i-9000000000-89ec8383acd266882608 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 71.0493 326 1 71.0851 956 4 79.0537 3008 14 81.0692 6520 31 83.085 6064 29 85.1005 436 2 86.0958 207378 999 91.0539 394 1 93.0694 2290 11 94.0734 242 1 95.0854 3630 17 96.0884 364 1 97.1005 1502 7 107.0859 472 2 109.1011 572 2 121.1011 650 3 132.1021 3050 14 135.1177 352 1 149.1328 224 1 //