ACCESSION: MSBNK-Athens_Univ-AU200402
RECORD_TITLE: 4-Methoxy-6-methyl-1,3,5-triazin-2-amine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2004

CH$NAME: 4-Methoxy-6-methyl-1,3,5-triazin-2-amine
CH$NAME: 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈N₄O
CH$EXACT_MASS: 140.0698109
CH$SMILES: COC1=NC(N)=NC(C)=N1
CH$IUPAC: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
CH$LINK: CAS 1668-54-8
CH$LINK: CHEBI 83511
CH$LINK: PUBCHEM CID:15466
CH$LINK: INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14716
CH$LINK: COMPTOX DTXSID4041230

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.5 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 141.0761
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0006-0900000000-653184b7109168a3f9e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0378 C4H3N5+ 1 121.0383 -4.04
  141.0762 C5H9N4O+ 1 141.0771 -6.22
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  121.0378 404 11
  141.0762 34252 999
//