ACCESSION: MSBNK-Keio_Univ-KO002218
RECORD_TITLE: N-Acetylhistidine; LC-ESI-QQ; MS2; CE:10 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 A073

CH$NAME: N-Acetylhistidine
CH$NAME: N-Acetyl-L-histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁N₃O₃
CH$EXACT_MASS: 197.08004
CH$SMILES: CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
CH$IUPAC: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
CH$LINK: CAS 2497-02-1
CH$LINK: CHEBI 16437
CH$LINK: KEGG C02997
CH$LINK: NIKKAJI J125.811G
CH$LINK: PUBCHEM SID:5906
CH$LINK: INCHIKEY KBOJOGQFRVVWBH-ZETCQYMHSA-N

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 198
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-8562a3760bc6c3c4c067
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  54.300 2257428.0 9
  55.900 14851.5 1
  71.000 34653.5 1
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  73.200 34653.5 1
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  89.900 49505.0 1
  93.800 29703.0 1
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  105.100 698020.5 3
  106.000 381188.5 1
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  110.100 5856441.5 23
  112.100 39604.0 1
  113.100 44554.5 1
  115.700 29703.0 1
  116.900 64356.5 1
  119.300 39604.0 1
  121.200 188119.0 1
  122.200 554456.0 2
  123.100 113861.5 1
  124.200 59406.0 1
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  134.100 247525.0 1
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  138.100 886139.5 3
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  144.100 94059.5 1
  148.100 1237625.0 5
  149.100 688119.5 3
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  153.100 232673.5 1
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  166.300 1846536.5 7
  180.100 8816840.5 34
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  198.100 259975507.5 999
  235.900 19802.0 1
//