ACCESSION: MSBNK-Keio_Univ-KO002235
RECORD_TITLE: Nw-Acetylhistamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9000000000-2ac0af2751c6c863cf8b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  40.800 118812.0 1
  43.100 3514855.0 12
  45.000 128713.0 1
  59.600 44554.5 1
  60.300 168317.0 1
  66.900 371287.5 1
  68.000 11420803.5 39
  70.800 34653.5 1
  72.600 29703.0 1
  78.100 198020.0 1
  78.900 29703.0 1
  80.900 103960.5 1
  82.100 470297.5 2
  83.100 15024767.5 52
  86.400 99010.0 1
  91.200 425743.0 1
  93.000 69307.0 1
  94.100 128713.0 1
  95.100 289861676.0 999
  97.800 39604.0 1
  109.200 118812.0 1
  112.300 27846562.5 96
  119.300 252475.5 1
  136.000 1059407.0 4
  137.000 59406.0 1
  154.300 371287.5 1
//