ACCESSION: MSBNK-Keio_Univ-KO000147
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-001i-9100000000-21c39075da702aeea0b8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.900 64356.5 23
  42.000 336634.0 121
  52.100 29703.0 11
  53.800 9901.0 4
  58.200 965347.5 347
  59.100 69307.0 25
  67.400 188119.0 68
  72.300 79208.0 28
  74.100 113861.5 41
  80.200 2777230.5 999
  81.200 2326735.0 837
  93.000 584159.0 210
  97.800 49505.0 18
  107.700 59406.0 21
  110.000 1341585.5 483
  136.900 69307.0 25
//