ACCESSION: MSBNK-Athens_Univ-AU200403
RECORD_TITLE: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2004

CH$NAME: 2-Methyl-4-amino-6-methoxy-s-triazine
CH$NAME: 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
CH$NAME: 4-methoxy-6-methyl-1,3,5-triazin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈N₄O
CH$EXACT_MASS: 140.0698109
CH$SMILES: CC1=NC(OC)=NC(N)=N1
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.624 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$FOCUSED_ION: BASE_PEAK 141.0773
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0900000000-1699421f529b282a2eb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0774 C5H9N4O+ 1 141.0771 1.99
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
141.0774 1964 999
//