ACCESSION: MSBNK-Keio_Univ-KO000162
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-03di-0900000000-835331e6a6b0dc9ff0bb
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.200 2103962.5 10
  60.200 29703.0 1
  66.900 14851.5 1
  79.900 970298.0 5
  81.300 6524759.0 33
  93.300 1628714.5 8
  94.200 19802.0 1
  107.300 14851.5 1
  108.000 29703.0 1
  109.200 183168.5 1
  110.100 200356636.0 999
  122.300 64356.5 1
  135.900 39604.0 1
  136.100 14851.5 1
  137.100 103960.5 1
  152.200 10688129.5 53
//