ACCESSION: MSBNK-Keio_Univ-KO000145
RECORD_TITLE: N-Acetylhistidine; LC-ESI-QQ; MS2; CE:30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 196
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-2900000000-802c406d48248e17d249
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.400 846535.5 30
  59.300 396040.0 14
  66.600 29703.0 1
  67.300 222772.5 8
  70.100 29703.0 1
  72.000 103960.5 4
  73.800 103960.5 4
  80.100 896040.5 32
  81.200 3272280.5 115
  83.600 14851.5 1
  93.000 1732675.0 61
  98.000 836634.5 29
  106.900 301980.5 11
  108.100 366337.0 13
  109.400 202970.5 7
  110.100 28415870.0 999
  117.900 103960.5 4
  118.600 49505.0 2
  134.200 658416.5 23
  136.000 534654.0 19
  137.200 1584160.0 56
  154.100 3613865.0 127
  178.000 34653.5 1
  196.100 128713.0 5
//