ACCESSION: MSBNK-BGC_Munich-RP029813
RECORD_TITLE: N-Oleyl-Isoleucine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.236 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 394.3325
MS$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$SPLASH: splash10-001i-0902000000-4d58dc4be3e7cf986d96
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  82.0666 164 36
  128.1088 154 33
  130.0881 4550 999
  131.091 318 69
  263.2386 74 16
  265.2534 124 27
  266.2594 28 6
  280.2656 38 8
  348.325 60 13
  350.3438 1244 273
  367.3097 38 8
  394.3307 80 17
//