ACCESSION: MSBNK-Keio_Univ-KO002219
RECORD_TITLE: N-Acetylhistidine; 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 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 20 V

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

PK$SPLASH: splash10-03di-0900000000-ce5fa8086c0b36b19ab8
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  36.100 217822.0 3
  54.200 138614.0 2
  57.000 24752.5 1
  68.800 14851.5 1
  72.800 242574.5 3
  75.100 54455.5 1
  78.300 49505.0 1
  81.100 158416.0 2
  83.000 306931.0 4
  85.200 89109.0 1
  87.000 24752.5 1
  92.900 222772.5 3
  95.100 2519804.5 32
  97.000 158416.0 2
  99.000 34653.5 1
  101.200 44554.5 1
  103.100 138614.0 2
  104.900 871288.0 11
  106.300 133663.5 2
  107.400 183168.5 2
  108.900 79208.0 1
  110.200 79311960.5 999
  112.300 722773.0 9
  113.300 915842.5 12
  116.800 39604.0 1
  119.400 19802.0 1
  121.200 311881.5 4
  123.200 292079.5 4
  123.600 29703.0 1
  130.900 292079.5 4
  134.200 737624.5 9
  135.400 59406.0 1
  136.300 99010.0 1
  137.800 440594.5 6
  138.800 123762.5 2
  145.300 84158.5 1
  148.100 49505.0 1
  149.400 113861.5 1
  152.200 33826766.5 426
  156.200 32445577.0 409
  163.100 311881.5 4
  166.300 99010.0 1
  180.300 5207926.0 66
  181.100 707921.5 9
  198.100 20802001.0 262
//