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MassBank Record: KO003130

Histamine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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