ACCESSION: MSBNK-Keio_Univ-KO000164
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 152
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-9200000000-0b6fc56d8ae42e3e9d68
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.900 227723.0 23
  41.900 1608912.5 159
  52.100 74257.5 7
  54.300 108911.0 11
  58.200 3975251.5 393
  65.800 24752.5 2
  67.000 39604.0 4
  78.900 183168.5 18
  80.100 10108921.0 999
  81.300 8950504.0 885
  92.800 371287.5 37
  107.800 64356.5 6
  108.400 89109.0 9
  110.100 7311888.5 723
//