ACCESSION: MSBNK-RIKEN-PR100078
RECORD_TITLE: 1-Methylhistamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Methylhistamine
CH$NAME: 1-Methyl-4-(beta-aminoethyl)imidazole
CH$COMPOUND_CLASS: Histamine
CH$FORMULA: C₆H₁₁N₃
CH$EXACT_MASS: 125.09530
CH$SMILES: NCCc(n1)cn(C)c1
CH$IUPAC: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
CH$LINK: CAS 501-75-7
CH$LINK: CHEMSPIDER 3488
CH$LINK: KEGG C05127
CH$LINK: PUBCHEM CID:3614
CH$LINK: INCHIKEY FHQDWPCFSJMNCT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30198207

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.24
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 126.10309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-b9f4341a558b04495c54
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
109.0761 30.69 49
126.1031 623.2 999
//