ACCESSION: MSBNK-Keio_Univ-KO002220
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-03di-1900000000-d4c9c8828dbed877da0f
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  36.100 69307.0 1
  43.100 430693.5 4
  55.000 133663.5 1
  56.800 29703.0 1
  57.300 138614.0 1
  59.800 29703.0 1
  67.900 103960.5 1
  68.200 108911.0 1
  68.800 222772.5 2
  71.000 49505.0 1
  71.800 113861.5 1
  73.200 89109.0 1
  78.800 118812.0 1
  81.100 420792.5 3
  82.300 435644.0 4
  83.200 4688123.5 38
  84.000 14851.5 1
  85.000 163366.5 1
  86.200 118812.0 1
  91.000 59406.0 1
  93.000 3851489.0 31
  95.000 7465354.0 61
  97.100 321782.5 3
  98.700 19802.0 1
  102.500 64356.5 1
  105.000 737624.5 6
  107.200 138614.0 1
  107.900 14851.5 1
  110.200 122836756.5 999
  111.100 252475.5 2
  112.000 292079.5 2
  113.200 356436.0 3
  113.400 113861.5 1
  116.900 29703.0 1
  119.300 49505.0 1
  121.300 232673.5 2
  123.000 108911.0 1
  123.500 59406.0 1
  124.700 24752.5 1
  133.900 836634.5 7
  135.000 74257.5 1
  137.900 94059.5 1
  139.200 158416.0 1
  144.700 24752.5 1
  148.100 29703.0 1
  152.300 2252477.5 18
  156.000 6009907.0 49
  162.900 44554.5 1
  181.100 103960.5 1
  198.400 856436.5 7
//