ACCESSION: MSBNK-BGC_Munich-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
//