ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00493
RECORD_TITLE: Melamine; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Melamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₆N₆
CH$EXACT_MASS: 126.06539
CH$SMILES: c1(nc(nc(n1)N)N)N
CH$IUPAC: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
CH$LINK: INCHIKEY JDSHMPZPIAZGSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7667
CH$LINK: COMPTOX DTXSID6020802
CH$LINK: PUBCHEM CID:7955

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 127.07267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-014l-9000000000-fc1d6d3837aeaab95233
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  43.0287 28584 882
  60.0555 297 9
  68.0244 32369 999
  85.0510 2302 71
//