ACCESSION: MSBNK-Athens_Univ-AU206403
RECORD_TITLE: Metamitron-desamino; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2064

CH$NAME: Metamitron-desamino
CH$NAME: 3-methyl-6-phenyl-2H-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N₃O
CH$EXACT_MASS: 187.0745619
CH$SMILES: CC1=NC(=O)C(=NN1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
CH$LINK: CAS 36993-94-9
CH$LINK: CHEBI 83447
CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 157884
CH$LINK: COMPTOX DTXSID30190483
CH$LINK: PUBCHEM CID:135413636

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.1 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$FOCUSED_ION: BASE_PEAK 188.0811
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0818
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$SPLASH: splash10-03di-0900000000-73d15ac8fade4b73eb55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0571 C8H7N+ 1 117.0573 -1.72
  118.0522 C7H6N2+ 1 118.0525 -2.9
  119.0596 C7H7N2+ 1 119.0604 -6.34
  120.063 C6[13]CH7N2+ 1 120.0632 -1.67
  130.0647 C9H8N+ 1 130.0651 -3.53
  131.0718 C9H9N+ 1 131.073 -9.04
  142.0637 C10H8N+ 1 142.0651 -10.37
  160.0859 C9H10N3+ 1 160.0869 -6.37
  161.0887 C8[13]CH10N3+ 1 161.0897 -6.21
  188.0809 C10H10N3O+ 1 188.0818 -5.08
  189.0838 C9[13]CH10N3O+ 1 189.0847 -4.76
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  117.0571 644 6
  118.0522 516 5
  119.0596 24400 246
  120.063 2192 22
  130.0647 3064 30
  131.0718 1940 19
  142.0637 980 9
  160.0859 98776 999
  161.0887 10076 102
  188.0809 15144 153
  189.0838 1876 19
//