ACCESSION: MSBNK-BGC_Munich-RP029802
RECORD_TITLE: N-Oleyl-Isoleucine; 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 298

CH$NAME: N-Oleyl-Isoleucine
CH$NAME: N-oleoyl isoleucine
CH$NAME: (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₅NO₃
CH$EXACT_MASS: 395.3399
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
CH$IUPAC: InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b13-12-/t21-,23-/m0/s1
CH$LINK: CHEBI 136711
CH$LINK: LIPIDMAPS LMFA08020113
CH$LINK: PUBCHEM CID:52922065
CH$LINK: INCHIKEY TYWACVZIFBZIQZ-BSFUXZNJSA-N

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$CHROMATOGRAPHY: RETENTION_TIME 7.239 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 396.347
MS$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$SPLASH: splash10-000i-9102000000-7ee4fa9eedd3e678c852
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.0692 804 4
  83.0851 810 4
  86.0957 194428 999
  95.0848 654 3
  97.1008 468 2
  109.1019 240 1
  132.1018 28868 148
  135.1162 202 1
  247.2413 1032 5
  248.2436 214 1
  265.2519 2436 12
  266.2579 526 2
  350.3417 20616 105
  351.3455 5432 27
  378.3369 2476 12
  379.34 584 3
  396.3473 19034 97
  398.3527 534 2
  399.3094 396 2
//