MassBank Record: MSBNK-Keio_Univ-KO002234
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
//
system version 2.2.8-SNAPSHOT