ACCESSION: MSBNK-BGC_Munich-RP029713
RECORD_TITLE: N-Oleyl-Leucine; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 7.257 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 394.3322
MS$FOCUSED_ION: PRECURSOR_M/Z 394.3327
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$SPLASH: splash10-001i-0901000000-d02cd861d70ff8a9a3bf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0302 140 27
  66.0347 142 27
  82.0667 190 36
  84.0818 98 18
  85.0665 30 5
  113.0583 82 15
  128.1083 76 14
  130.0878 5180 999
  131.091 326 62
  265.2545 76 14
  280.2635 98 18
  294.283 48 9
  348.3354 40 7
  350.3425 726 140
  394.3325 122 23
//