MassBank Record: MSBNK-Keio_Univ-KO003130
ACCESSION: MSBNK-Keio_Univ-KO003130
RECORD_TITLE: Histamine; 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 H058
CH$NAME: Histamine
CH$NAME: 2-(4-Imidazolyl)ethylamine
CH$NAME: 1H-Imidazole-4-ethanamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9N3
CH$EXACT_MASS: 111.07965
CH$SMILES: C1=C(NC=N1)CCN
CH$IUPAC: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
CH$LINK: CAS
51-45-6
CH$LINK: CHEBI
18295
CH$LINK: CHEMPDB HSM
CH$LINK: KEGG
C00388
CH$LINK: NIKKAJI
J4.117C
CH$LINK: PUBCHEM
SID:3678
CH$LINK: INCHIKEY
NTYJJOPFIAHURM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4023125
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 112
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9000000000-e9e368926d3146437e13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41.000 1400991.5 23
54.200 277228.0 5
54.900 113861.5 2
55.900 321782.5 5
67.100 1777229.5 29
68.000 25876263.5 429
69.100 79208.0 1
78.000 490099.5 8
80.300 133663.5 2
81.000 886139.5 15
82.200 3435647.0 57
83.100 8069315.0 134
86.200 138614.0 2
93.200 54455.5 1
95.100 60207981.0 999
96.000 69307.0 1
112.300 485149.0 8
349.800 9901.0 1
//