ACCESSION: MSBNK-Keio_Univ-KO002233
RECORD_TITLE: Nw-Acetylhistamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0900000000-27c24608d70cabc3f3be
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.000 1321783.5 2
  61.300 34653.5 1
  64.300 39604.0 1
  66.500 19802.0 1
  67.900 326733.0 1
  76.000 39604.0 1
  76.900 99010.0 1
  78.100 59406.0 1
  82.000 594060.0 1
  83.300 113861.5 1
  90.800 39604.0 1
  92.000 24752.5 1
  94.000 59406.0 1
  95.000 20089129.0 34
  98.200 49505.0 1
  101.000 34653.5 1
  104.900 54455.5 1
  106.700 178218.0 1
  107.300 123762.5 1
  108.200 94059.5 1
  109.600 39604.0 1
  112.100 9217831.0 15
  113.300 59406.0 1
  119.200 1504952.0 3
  122.100 138614.0 1
  136.000 29128742.0 49
  137.300 2054457.5 3
  154.200 595916437.5 999
//