MassBank Record: RP029902



 N-Oleoyl-Phenylalanine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP029902
RECORD_TITLE: N-Oleoyl-Phenylalanine; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-014i-0900100000-d0738397baaafd5177cd PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 46.0651 94 1 49.1456 88 1 57.0208 90 1 58.3474 90 1 64.016 92 1 69.0698 424 4 73.2037 92 1 80.2136 112 1 81.0692 762 8 83.0852 196 2 93.069 140 1 95.0862 198 2 97.1003 318 3 103.0535 108 1 105.1628 94 1 107.048 132 1 108.1875 102 1 109.1021 146 1 112.3221 102 1 114.0067 100 1 117.0062 108 1 120.0806 11752 134 121.0838 1098 12 127.1568 88 1 130.0128 120 1 135.1171 202 2 140.0945 106 1 148.3136 94 1 149.0587 152 1 149.0709 216 2 151.1478 132 1 153.1625 94 1 166.0855 87182 999 167.0887 7964 91 168.0927 428 4 247.2417 622 7 265.2533 1428 16 266.2549 468 5 364.0136 90 1 384.3256 4080 46 385.3304 1114 12 412.3201 530 6 413.3234 230 2 414.3227 90 1 426.2883 416 4 427.2947 262 3 429.3203 354 4 430.3314 12192 139 432.3371 548 6 //