MassBank Record: EA012504



 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012504
RECORD_TITLE: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 125

CH$NAME: 2-Methyl-4-amino-6-methoxy-s-triazine CH$NAME: (4-methoxy-6-methyl-s-triazin-2-yl)amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H8N4O CH$EXACT_MASS: 140.0698 CH$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$LINK: PUBCHEM CID:15466 CH$LINK: INCHIKEY NXFQWRWXEYTOTK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14716
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 141.0771 MS$FOCUSED_ION: PRECURSOR_M/Z 141.0771 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-0900000000-3845e238b0823b7e4c8c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.71 57.0446 C2H5N2+ 1 57.0447 -1.48 58.0286 C2H4NO+ 1 58.0287 -2.59 83.024 C3H3N2O+ 1 83.024 0.01 84.0558 C3H6N3+ 1 84.0556 1.5 85.0395 C3H5N2O+ 1 85.0396 -1.17 100.0504 C3H6N3O+ 1 100.0505 -1.38 141.0771 C5H9N4O+ 1 141.0771 -0.12 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 56.0494 233195.2 14 57.0446 684204.3 41 58.0286 35315 2 83.024 47597.9 2 84.0558 28337.8 1 85.0395 292410.8 17 100.0504 346275.1 20 141.0771 16608509.8 999 //