MassBank Record: SM869903



 Melamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM869903
RECORD_TITLE: Melamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8699

CH$NAME: Melamine CH$NAME: 1,3,5-triazine-2,4,6-triamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C3H6N6 CH$EXACT_MASS: 126.06539 CH$SMILES: Nc1nc(N)nc(N)n1 CH$IUPAC: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9) CH$LINK: CAS 108-78-1 CH$LINK: CHEBI 27915 CH$LINK: KEGG C08737 CH$LINK: PUBCHEM CID:7955 CH$LINK: INCHIKEY JDSHMPZPIAZGSV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7667
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.412 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 114.1276 MS$FOCUSED_ION: PRECURSOR_M/Z 127.0727 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-1900000000-91f26f642ce9612598a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0558 CH6N3+ 1 60.0556 2.3 68.0244 C2H2N3+ 1 68.0243 1.02 85.0509 C2H5N4+ 1 85.0509 -0.19 110.0461 C3H4N5+ 1 110.0461 -0.01 127.0726 C3H7N6+ 1 127.0727 -0.28 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 60.0558 670315.4 8 68.0244 482404.2 6 85.0509 11650681 154 110.0461 483450.7 6 127.0726 75366744 999 //