ACCESSION: MSBNK-Eawag-EQ315104
RECORD_TITLE: Melamine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3151

CH$NAME: Melamine
CH$NAME: 1,3,5-Triazine-2,4,6-triamine
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$SMILES: c1(nc(nc(n1)N)N)N
CH$IUPAC: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
CH$LINK: CAS 108-78-1
CH$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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 127.0727
MS$FOCUSED_ION: PRECURSOR_M/Z 127.0727
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 1.9.6

PK$SPLASH: splash10-004i-4900000000-e45e493846516172500b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0557 CH6N3+ 1 60.0556 0.61
  68.0243 C2H2N3+ 1 68.0243 -0.2
  85.0509 C2H5N4+ 1 85.0509 -0.15
  110.0462 C3H4N5+ 1 110.0461 0.35
  127.0727 C3H7N6+ 1 127.0727 0.15
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  60.0557 3490057.4 21
  68.0243 4499786 27
  85.0509 68503784.7 412
  110.0462 2167099.7 13
  127.0727 165886716.4 999
//