ACCESSION: MSBNK-BGC_Munich-RP016001
RECORD_TITLE: N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-05r0-0900000000-0ec6c9223c174a497f21
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  48.0573 84 1
  60.0433 882 10
  62.0941 104 1
  68.0239 126 1
  71.0483 2364 28
  74.0229 572 6
  83.107 88 1
  86.0605 216 2
  87.9901 110 1
  88.0381 194 2
  88.0756 558 6
  97.0753 688 8
  98.0595 106 1
  98.0841 94 1
  102.1037 154 1
  107.0369 118 1
  111.0926 658 7
  112.0757 3338 39
  115.0866 76668 914
  116.0709 6342 75
  116.09 3104 37
  117.0536 84 1
  117.0743 292 3
  130.0863 120 1
  133.0979 1132 13
  134.0945 100 1
  139.0861 2320 27
  140.0213 138 1
  140.0892 336 4
  145.1074 118 1
  151.038 90 1
  155.0225 100 1
  156.0633 128 1
  157.0967 41714 497
  158.0809 32128 383
  159.1013 274 3
  160.0828 134 1
  175.1075 83756 999
//