ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 7667
CH$LINK: COMPTOX DTXSID6020802

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//