ACCESSION: MSBNK-Athens_Univ-AU387006
RECORD_TITLE: Melamine; LC-ESI-QTOF; MS2; CE: Ramp 15.4-23.1 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3870

CH$NAME: Melamine
CH$NAME: 1,3,5-triazine-2,4,6-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃H₆N₆
CH$EXACT_MASS: 126.06539419
CH$SMILES: NC1=NC(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$LINK: CHEMSPIDER 7667
CH$LINK: COMPTOX DTXSID6020802

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.4-23.1 eV
AC$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 1.295 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$FOCUSED_ION: BASE_PEAK 127.072
MS$FOCUSED_ION: PRECURSOR_M/Z 127.0727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-1900000000-579666b698e7e96cf95e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0553 CH6N3+ 1 60.0556 -5.64
  68.0239 C2H2N3+ 1 68.0243 -5.99
  85.0507 C2H5N4+ 1 85.0509 -2.61
  127.0725 C3H7N6+ 1 127.0727 -1.33
  128.0738 C2[13]CH7N6+ 1 128.0766 -21.95
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  60.0553 756 26
  68.0239 728 25
  85.0507 2368 83
  127.0725 28484 999
  128.0738 1104 38
//