MassBank Record: KO000145

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N-Acetylhistidine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: INCHIKEY KBOJOGQFRVVWBH-ZETCQYMHSA-N
CH$LINK: KEGG C02997
CH$LINK: NIKKAJI J125.811G
CH$LINK: PUBCHEM SID:5906

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.
  58.4 846536.0 30.0
  59.3 396040.0 14.0
  66.6 29703.0 1.0
  67.3 222772.0 8.0
  70.1 29703.0 1.0
  72.0 103960.0 4.0
  73.8 103960.0 4.0
  80.1 896040.0 32.0
  81.2 3272280.0 115.0
  83.6 14851.5 1.0
  93.0 1732680.0 61.0
  98.0 836634.0 29.0
  106.9 301980.0 11.0
  108.1 366337.0 13.0
  109.4 202970.0 7.0
  110.1 2.84159E7 999.0
  117.9 103960.0 4.0
  118.6 49505.0 2.0
  134.2 658416.0 23.0
  136.0 534654.0 19.0
  137.2 1584160.0 56.0
  154.1 3613860.0 127.0
  178.0 34653.5 1.0
  196.1 128713.0 5.0
//