ACCESSION: MSBNK-Keio_Univ-KO002237
RECORD_TITLE: Nw-Acetylhistamine; 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 A093

CH$NAME: Nw-Acetylhistamine
CH$NAME: 4-(beta-Acetylaminoethyl)imidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₁N₃O
CH$EXACT_MASS: 153.09021
CH$SMILES: CC(=O)NCCC1=CN=CN1
CH$IUPAC: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
CH$LINK: KEGG C05135
CH$LINK: PUBCHEM SID:7555
CH$LINK: INCHIKEY XJWPISBUKWZALE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40217670

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014j-9000000000-fba02d7e1796abce7418
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.000 69307.0 3
  41.100 2410893.5 118
  42.200 217822.0 11
  43.100 2866339.5 140
  44.900 24752.5 1
  54.100 579208.5 28
  54.900 113861.5 6
  56.200 544555.0 27
  64.900 34653.5 2
  65.800 49505.0 2
  67.000 2173269.5 106
  68.100 20460416.5 999
  68.900 133663.5 7
  76.900 54455.5 3
  77.900 316832.0 15
  81.100 1336635.0 65
  82.300 1514853.0 74
  83.200 4742579.0 232
  91.200 89109.0 4
  92.500 24752.5 1
  94.000 44554.5 2
  95.200 18123780.5 885
//