ACCESSION: MSBNK-BGC_Munich-RP029902
RECORD_TITLE: N-Oleoyl-Phenylalanine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.193 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 430.3314
MS$FOCUSED_ION: PRECURSOR_M/Z 430.3316
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$SPLASH: splash10-014i-0900100000-d0738397baaafd5177cd
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  46.0651 94 1
  49.1456 88 1
  57.0208 90 1
  58.3474 90 1
  64.016 92 1
  69.0698 424 4
  73.2037 92 1
  80.2136 112 1
  81.0692 762 8
  83.0852 196 2
  93.069 140 1
  95.0862 198 2
  97.1003 318 3
  103.0535 108 1
  105.1628 94 1
  107.048 132 1
  108.1875 102 1
  109.1021 146 1
  112.3221 102 1
  114.0067 100 1
  117.0062 108 1
  120.0806 11752 134
  121.0838 1098 12
  127.1568 88 1
  130.0128 120 1
  135.1171 202 2
  140.0945 106 1
  148.3136 94 1
  149.0587 152 1
  149.0709 216 2
  151.1478 132 1
  153.1625 94 1
  166.0855 87182 999
  167.0887 7964 91
  168.0927 428 4
  247.2417 622 7
  265.2533 1428 16
  266.2549 468 5
  364.0136 90 1
  384.3256 4080 46
  385.3304 1114 12
  412.3201 530 6
  413.3234 230 2
  414.3227 90 1
  426.2883 416 4
  427.2947 262 3
  429.3203 354 4
  430.3314 12192 139
  432.3371 548 6
//