ACCESSION: MSBNK-BGC_Munich-RP029702
RECORD_TITLE: N-Oleyl-Leucine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.227 min
AC$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$SPLASH: splash10-000i-9202000000-b0d263a4294e5d2e5f15
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  81.0692 1250 8
  83.0853 874 5
  85.1006 328 2
  86.0959 147988 999
  93.0702 286 1
  95.0856 702 4
  97.0643 198 1
  97.1007 780 5
  109.1009 578 3
  111.1165 264 1
  121.1015 466 3
  132.1018 35948 242
  149.1322 254 1
  247.2433 1668 11
  265.2528 4452 30
  266.2577 808 5
  313.2952 150 1
  350.3416 9676 65
  351.3459 1984 13
  352.3453 200 1
  378.3373 1538 10
  379.34 654 4
  396.3474 20242 136
  398.3537 510 3
  399.3069 418 2
//