ACCESSION: MSBNK-BGC_Munich-RP016002
RECORD_TITLE: N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 160

CH$NAME: N-Alpha-Acetyl-Ornithine
CH$NAME: N-acetylornithine
CH$NAME: (2S)-2-acetamido-5-aminopentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₄N₂O₃
CH$EXACT_MASS: 174.1004
CH$SMILES: CC(=O)N[C@@H](CCCN)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
CH$LINK: CAS 6205-08-9
CH$LINK: CHEBI 57805
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM CID:439232
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: CHEMSPIDER 388369
CH$LINK: COMPTOX DTXSID80331400

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$CHROMATOGRAPHY: RETENTION_TIME 0.602 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 175.1074
MS$FOCUSED_ION: PRECURSOR_M/Z 175.1077
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$SPLASH: splash10-01b9-8900000000-1eb7f8bcb3f54f3d2527
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  45.0444 52 1
  53.0236 56 1
  54.0216 68 1
  54.0335 94 2
  55.0179 56 1
  56.0831 44 1
  60.0431 6032 147
  65.0023 96 2
  66.0463 42 1
  67.0058 84 2
  67.0266 48 1
  67.042 44 1
  67.1102 56 1
  68.0829 62 1
  68.1053 64 1
  69.0703 86 2
  71.0482 33798 824
  72.081 58 1
  74.0228 21382 521
  81.0343 210 5
  86.059 1046 25
  87.0909 2390 58
  88.0386 1782 43
  88.075 9758 237
  96.0896 42 1
  97.0756 3360 81
  98.0595 2208 53
  98.079 162 3
  99.0438 1226 29
  99.0638 200 4
  99.1244 84 2
  100.0475 130 3
  102.0674 66 1
  107.1049 68 1
  108.0328 70 1
  111.0911 964 23
  112.0756 8026 195
  113.0785 598 14
  114.0781 70 1
  115.0866 40974 999
  116.0705 20832 507
  116.0897 2678 65
  117.0541 118 2
  117.074 1034 25
  118.0747 132 3
  130.0869 158 3
  133.0112 48 1
  133.0968 440 10
  134.9951 78 1
  139.0866 420 10
  140.0706 168 4
  149.0447 50 1
  157.0479 56 1
  157.0967 636 15
  158.0805 13296 324
  175.1072 516 12
//