ACCESSION: MSBNK-Keio_Univ-KO002222
RECORD_TITLE: N-Acetylhistidine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-9200000000-e6d4d210efb134f9438a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.000 128713.0 10
  43.100 1004951.5 75
  44.800 29703.0 2
  55.100 277228.0 21
  56.200 1579209.5 119
  57.300 44554.5 3
  64.900 24752.5 2
  65.900 618812.5 46
  68.200 1079209.0 81
  69.000 282178.5 21
  71.300 24752.5 2
  76.800 54455.5 4
  77.000 94059.5 7
  79.100 84158.5 6
  79.400 14851.5 1
  81.100 1638615.5 123
  82.100 2262378.5 170
  83.200 13301993.5 999
  90.900 79208.0 6
  93.000 6460402.5 485
  95.200 1202971.5 90
  110.200 6792086.0 510
  111.100 123762.5 9
  120.900 39604.0 3
  134.800 29703.0 2
  151.800 24752.5 2
//