ACCESSION: MSBNK-Keio_Univ-KO002234
RECORD_TITLE: Nw-Acetylhistamine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0002-9500000000-f695664eaae1501afed2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.100 366337.0 1
  45.000 34653.5 1
  50.000 103960.5 1
  60.000 94059.5 1
  61.300 79208.0 1
  67.000 34653.5 1
  67.900 311881.5 1
  70.800 39604.0 1
  73.200 183168.5 1
  73.900 69307.0 1
  75.200 113861.5 1
  78.200 19802.0 1
  80.800 79208.0 1
  83.000 2707923.5 9
  86.100 24752.5 1
  90.900 321782.5 1
  93.700 49505.0 1
  95.100 297594357.0 999
  97.900 158416.0 1
  100.100 24752.5 1
  105.200 89109.0 1
  108.100 84158.5 1
  109.200 113861.5 1
  111.000 24752.5 1
  112.200 96990196.0 326
  119.000 792080.0 3
  122.100 54455.5 1
  136.200 44628757.5 150
  137.100 366337.0 1
  154.000 56792136.0 191
//