ACCESSION: MSBNK-BGC_Munich-RP029912
RECORD_TITLE: N-Oleoyl-Phenylalanine; LC-ESI-QTOF; MS2; CE: 20; 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 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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 7.184 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.3165
MS$FOCUSED_ION: PRECURSOR_M/Z 428.317
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$SPLASH: splash10-004i-0000900000-5196db807def1673747e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0562 212 2
  164.0717 2018 23
  165.0753 86 1
  280.2646 240 2
  428.3169 84230 999
//