ACCESSION: MSBNK-Keio_Univ-KO002089
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A032

CH$NAME: N-Acetylornithine
CH$NAME: N2-Acetyl-L-ornithine
CH$NAME: N-alpha-Acetyl-L-ornithine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄N₂O₃
CH$EXACT_MASS: 174.10044
CH$SMILES: NCCCC(NC(C)=O)C(O)=O
CH$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$LINK: CHEBI 16543
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM SID:3726
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID80331400

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-1900000000-c92081162e58f54cd2ec
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.000 99010.0 1
  46.000 29703.0 1
  60.100 524753.0 7
  60.500 19802.0 1
  68.300 44554.5 1
  70.000 17217839.0 241
  71.000 3059409.0 43
  73.900 1683170.0 24
  80.200 69307.0 1
  81.300 54455.5 1
  83.100 79208.0 1
  83.900 123762.5 2
  84.700 34653.5 1
  86.400 519802.5 7
  87.200 747525.5 10
  88.100 2158418.0 30
  88.600 163366.5 2
  91.900 9901.0 1
  94.200 9901.0 1
  96.300 44554.5 1
  97.000 1143565.5 16
  98.000 950496.0 13
  98.900 237624.0 3
  101.000 19802.0 1
  102.000 247525.0 3
  103.100 19802.0 1
  105.100 242574.5 3
  106.000 9901.0 1
  111.000 1514853.0 21
  112.100 9584168.0 134
  113.400 44554.5 1
  114.200 633664.0 9
  115.300 71351556.5 999
  116.200 23168340.0 324
  117.100 247525.0 3
  119.400 24752.5 1
  122.200 217822.0 3
  125.800 24752.5 1
  130.300 702971.0 10
  131.600 69307.0 1
  133.100 2178220.0 30
  139.100 4158420.0 58
  140.100 485149.0 7
  143.000 79208.0 1
  146.400 163366.5 2
  157.100 6123768.5 86
  158.200 22519824.5 315
  174.500 24752.5 1
  175.200 3752479.0 53
//