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MassBank Record: BML80182

1-Methylhistamine; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80182
RECORD_TITLE: 1-Methylhistamine; LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.042

CH$NAME: 1-Methylhistamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H11N3
CH$EXACT_MASS: 125.095297
CH$SMILES: CN1C=C(N=C1)CCN
CH$IUPAC: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
CH$LINK: CAS 6481-48-7
CH$LINK: CHEMSPIDER 3488
CH$LINK: PUBCHEM CID:3614
CH$LINK: INCHIKEY FHQDWPCFSJMNCT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30198207

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.315
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0900000000-c489a25e97abcbd3adcc
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  126.1025765 4742626 999
//

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