ACCESSION: MSBNK-Eawag-EA005807
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 58

CH$NAME: Metamitron
CH$NAME: 4-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀N₄O
CH$EXACT_MASS: 202.0860
CH$SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
CH$LINK: CAS 41394-05-2
CH$LINK: KEGG C10930
CH$LINK: PUBCHEM CID:38854
CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35563
CH$LINK: COMPTOX DTXSID7047568

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 203.093
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
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 1.3.1

PK$SPLASH: splash10-0udi-3900000000-28c1d612671236db58cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.63
  56.013 C2H2NO+ 1 56.0131 -1.79
  57.0447 C2H5N2+ 1 57.0447 -0.96
  65.0386 C5H5+ 1 65.0386 0.98
  77.0386 C6H5+ 1 77.0386 0.69
  79.0542 C6H7+ 1 79.0542 -0.59
  80.0495 C5H6N+ 1 80.0495 0.8
  83.024 C3H3N2O+ 1 83.024 0.25
  89.0387 C7H5+ 1 89.0386 0.82
  92.0496 C6H6N+ 1 92.0495 1.24
  93.0576 C6H7N+ 1 93.0573 2.79
  94.0415 C6H6O+ 1 94.0413 2.06
  95.0492 C6H7O+ 1 95.0491 0.83
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0446 C6H5N2+ 1 105.0447 -1
  105.0575 C7H7N+ 1 105.0573 1.8
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0608 C6H7N2+ 1 107.0604 3.97
  118.0524 C7H6N2+ 1 118.0525 -1.01
  159.0789 C9H9N3+ 1 159.0791 -1.44
  174.079 C10H10N2O+ 1 174.0788 1.41
  175.0979 C9H11N4+ 1 175.0978 0.5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0385 6565.3 12
  56.013 10498.4 19
  57.0447 27159.4 51
  65.0386 11546.5 21
  77.0386 87373.2 166
  79.0542 52115.6 99
  80.0495 6956 13
  83.024 17265 32
  89.0387 23106.1 44
  92.0496 24465.8 46
  93.0576 4737.9 9
  94.0415 5236.6 9
  95.0492 12859.5 24
  104.0495 524513.3 999
  105.0446 31261.7 59
  105.0575 12667.7 24
  106.0651 18771.3 35
  107.0608 8540.4 16
  118.0524 35929.7 68
  159.0789 18359.1 34
  174.079 9224.7 17
  175.0979 66471.1 126
//