ACCESSION: MSBNK-UFZ-WANA014713D9F1PH
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 202.08546094
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min

MS$FOCUSED_ION: BASE_PEAK 203.0931
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13283390
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 3.11.2

PK$SPLASH: splash10-0ufr-0940000000-96ecf3ac970a180fb3f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.84
  72.0554 C2H6N3+ 1 72.0556 -2.88
  77.0384 C6H5+ 1 77.0386 -2.16
  79.0541 C6H7+ 1 79.0542 -2.15
  83.0238 C3H3N2O+ 1 83.024 -1.71
  89.0385 C7H5+ 1 89.0386 -1.33
  91.0541 C7H7+ 1 91.0542 -1.22
  92.0493 C6H6N+ 1 92.0495 -1.44
  93.0568 C6H7N+ 1 93.0573 -4.87
  100.0503 C3H6N3O+ 1 100.0505 -2.34
  103.0538 C8H7+ 1 103.0542 -4.05
  104.0493 C7H6N+ 1 104.0495 -1.36
  105.0447 C6H5N2+ 1 105.0447 -0.37
  105.0571 C7H7N+ 1 105.0573 -1.78
  106.0649 C7H8N+ 1 106.0651 -1.77
  107.0601 C6H7N2+ 1 107.0604 -2.3
  116.0494 C8H6N+ 1 116.0495 -0.58
  117.0337 C8H5O+ 1 117.0335 1.95
  117.0446 C7H5N2+ 1 117.0447 -1.33
  118.0649 C8H8N+ 1 118.0651 -1.67
  119.0602 C7H7N2+ 1 119.0604 -1.18
  120.0808 C8H10N+ 1 120.0808 -0.18
  130.0649 C9H8N+ 1 130.0651 -1.72
  132.0683 C8H8N2+ 1 132.0682 0.53
  134.0599 C8H8NO+ 1 134.06 -1.25
  134.0711 C7H8N3+ 1 134.0713 -1.5
  145.0395 C8H5N2O+ 1 145.0396 -1.19
  158.0601 C10H8NO+ 1 158.06 0.16
  158.0711 C9H8N3+ 1 158.0713 -1.02
  159.079 C9H9N3+ 1 159.0791 -0.83
  174.0786 C10H10N2O+ 1 174.0788 -0.73
  175.0976 C9H11N4+ 1 175.0978 -1.34
  186.0659 C10H8N3O+ 1 186.0662 -1.48
  187.0735 C10H9N3O+ 1 187.074 -2.6
  203.0924 C10H11N4O+ 1 203.0927 -1.46
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  72.0442 32352 20
  72.0554 48436.7 30
  77.0384 17303.6 10
  79.0541 86295.2 53
  83.0238 45168.7 28
  89.0385 36360.5 22
  91.0541 8439.3 5
  92.0493 12173.2 7
  93.0568 5278.9 3
  100.0503 10789.9 6
  103.0538 4945 3
  104.0493 313380.3 195
  105.0447 5948.7 3
  105.0571 37461.8 23
  106.0649 143386.9 89
  107.0601 4857.5 3
  116.0494 8514.5 5
  117.0337 4620.9 2
  117.0446 6992.5 4
  118.0649 8379.3 5
  119.0602 25377.9 15
  120.0808 6904.9 4
  130.0649 53512.1 33
  132.0683 7541.3 4
  134.0599 6005.4 3
  134.0711 37998.7 23
  145.0395 70408.3 43
  158.0601 4557.4 2
  158.0711 42802.9 26
  159.079 26956.6 16
  174.0786 341430.1 212
  175.0976 1602027.8 999
  186.0659 19169.2 11
  187.0735 7260.6 4
  203.0924 1522447.9 949
//