ACCESSION: MSBNK-Keio_Univ-KO002236
RECORD_TITLE: Nw-Acetylhistamine; 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 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 40 V

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

PK$SPLASH: splash10-0002-9000000000-8063da1e33f922c07a87
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  40.900 1371288.5 12
  43.000 5232678.5 44
  45.300 99010.0 1
  54.200 247525.0 2
  56.100 336634.0 3
  60.100 133663.5 1
  66.600 143564.5 1
  67.000 1866338.5 16
  68.000 38089147.0 321
  69.000 133663.5 1
  76.800 89109.0 1
  77.900 623763.0 5
  81.100 628713.5 5
  82.200 1787130.5 15
  83.100 12772290.0 108
  85.900 138614.0 1
  91.100 301980.5 3
  92.300 64356.5 1
  93.300 89109.0 1
  95.100 118391207.5 999
  95.800 44554.5 1
  109.000 39604.0 1
  110.100 54455.5 1
  112.300 1386140.0 12
  119.000 148515.0 1
  135.700 39604.0 1
//