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MassBank Record: KO000146

N-Acetylhistidine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000146
RECORD_TITLE: N-Acetylhistidine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03e9-9800000000-ce7841316d459447ede0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  40.200 29703.0 3
  41.800 168317.0 17
  58.100 1455447.0 151
  59.200 183168.5 19
  66.100 54455.5 6
  67.200 232673.5 24
  69.800 49505.0 5
  71.900 193069.5 20
  73.900 168317.0 17
  80.200 2920795.0 302
  81.200 4455450.0 461
  93.000 1772279.0 183
  97.900 277228.0 29
  106.900 148515.0 15
  108.300 301980.5 31
  108.700 19802.0 2
  110.200 9653475.0 999
  118.000 89109.0 9
  136.100 94059.5 10
  137.200 356436.0 37
  154.200 282178.5 29
//

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