MassBank Record: RP029903



 N-Oleoyl-Phenylalanine; 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: RP029903
RECORD_TITLE: N-Oleoyl-Phenylalanine; 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 299

CH$NAME: N-Oleoyl-Phenylalanine CH$NAME: N-oleoyl phenylalanine CH$NAME: (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C27H43NO3 CH$EXACT_MASS: 429.3243 CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/b10-9-/t25-/m0/s1 CH$LINK: CHEBI 134021 CH$LINK: LIPIDMAPS LMFA08020092 CH$LINK: PUBCHEM CID:52922059 CH$LINK: INCHIKEY UWKNPULCJWBBDD-JRUKXMRZSA-N CH$LINK: CHEMSPIDER 58827530
AC$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 7.193 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 430.3314 MS$FOCUSED_ION: PRECURSOR_M/Z 430.3316 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: splash10-00di-2900000000-b27a1524e4f17c9e5ce3 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 47.1673 58 1 54.3278 82 2 64.0522 68 2 71.0484 90 2 78.091 50 1 79.0537 956 30 81.0693 2066 64 83.0851 2462 77 85.0633 214 6 85.1011 168 5 86.0006 36 1 86.3412 36 1 87.0889 52 1 88.9872 60 1 91.0539 494 15 92.0501 48 1 93.0692 1536 48 94.0735 92 2 95.0853 1434 45 97.0645 90 2 97.1008 566 17 98.0714 46 1 99.0805 130 4 103.0543 1404 44 105.044 56 1 105.0707 52 1 106.1352 46 1 107.049 328 10 107.0853 364 11 109.064 50 1 109.1014 252 7 111.0798 98 3 113.2359 64 2 115.1559 72 2 115.2267 38 1 120.0807 31754 999 121.0841 1914 60 121.1012 334 10 122.0943 80 2 123.1368 42 1 125.1295 66 2 131.0324 56 1 131.0491 278 8 135.1164 80 2 135.1737 82 2 136.0518 46 1 136.1201 54 1 139.9903 38 1 140.0015 62 1 144.0939 42 1 149.0021 38 1 149.0591 554 17 149.1527 42 1 150.0686 40 1 151.0962 48 1 153.0331 56 1 159.0634 52 1 161.3192 124 3 165.2661 64 2 165.2782 62 1 166.0857 7346 231 190.0859 38 1 248.2445 68 2 260.2391 44 1 //