ACCESSION: MSBNK-Athens_Univ-AU353802
RECORD_TITLE: Metamitron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3538

CH$NAME: Metamitron
CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀N₄O
CH$EXACT_MASS: 202.0854609
CH$SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
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$LINK: CHEBI 6791
CH$LINK: KEGG C10930
CH$LINK: PUBCHEM CID:38854
CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35563
CH$LINK: COMPTOX DTXSID7047568

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.2 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$FOCUSED_ION: BASE_PEAK 203.0922
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0ufr-0980000000-d179381581fea85a6290
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0439 C7H5N2+ 1 117.0447 -6.72
  119.0598 C7H7N2+ 1 119.0604 -5.05
  130.064 C9H8N+ 1 130.0651 -8.69
  134.0701 C7H8N3+ 2 134.0713 -9.04
  145.0381 C8H5N2O+ 1 145.0396 -10.55
  158.0702 C9H8N3+ 1 158.0713 -7.11
  159.0773 C9H9N3+ 1 159.0791 -11.38
  175.0967 C9H11N4+ 1 175.0978 -6.49
  176.0989 C8[13]CH11N4+ 1 176.1004 -8.52
  177.1015 C8H11N5+ 1 177.1009 3.66
  186.0649 C10H8N3O+ 1 186.0662 -7.09
  187.0752 C10H9N3O+ 1 187.074 6.19
  203.0927 C10H11N4O+ 1 203.0927 -0.4
  204.0947 C9[13]CH11N4O+ 1 204.0954 -3.43
  205.0984 C8[13]C2H11N4O+ 1 205.0977 3.41
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  117.0439 500 6
  119.0598 616 8
  130.064 1648 21
  134.0701 1088 14
  145.0381 9296 123
  158.0702 1484 19
  159.0773 1580 21
  175.0967 61272 814
  176.0989 6224 83
  177.1015 384 5
  186.0649 824 10
  187.0752 564 7
  203.0927 75152 999
  204.0947 8756 116
  205.0984 460 6
//