ACCESSION: MSBNK-Keio_Univ-KO002221
RECORD_TITLE: N-Acetylhistidine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03di-7900000000-c939fd06c23d1f29630a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  41.100 89109.0 2
  43.000 1158417.0 24
  53.800 39604.0 1
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  56.200 396040.0 8
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  66.000 94059.5 2
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  69.200 386139.0 8
  70.800 34653.5 1
  71.200 34653.5 1
  72.900 74257.5 2
  74.100 64356.5 1
  76.600 118812.0 2
  78.900 262376.5 5
  79.400 39604.0 1
  81.300 1381189.5 29
  82.300 1871289.0 39
  83.200 16470313.5 340
  84.900 54455.5 1
  91.000 99010.0 2
  93.100 11351496.5 235
  94.100 24752.5 1
  95.100 5198025.0 107
  97.300 94059.5 2
  103.000 103960.5 2
  105.100 277228.0 6
  106.800 59406.0 1
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  110.100 48341632.5 999
  111.300 297030.0 6
  112.100 64356.5 1
  112.800 49505.0 1
  118.900 29703.0 1
  121.200 178218.0 4
  134.100 153465.5 3
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  198.200 39604.0 1
//