ACCESSION: MSBNK-UFZ-WANA0147155BE0PH
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fb9-1910000000-28ab0a1843f13d5754fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.31
  72.0554 C2H6N3+ 1 72.0556 -2.88
  77.0384 C6H5+ 1 77.0386 -2.16
  79.0541 C6H7+ 1 79.0542 -1.96
  83.0238 C3H3N2O+ 1 83.024 -1.71
  89.0384 C7H5+ 1 89.0386 -1.75
  91.0542 C7H7+ 1 91.0542 -0.72
  92.0493 C6H6N+ 1 92.0495 -1.44
  93.0571 C6H7N+ 1 93.0573 -2.5
  100.0504 C3H6N3O+ 1 100.0505 -0.97
  103.0542 C8H7+ 1 103.0542 -0.5
  104.0493 C7H6N+ 1 104.0495 -1.36
  105.0446 C6H5N2+ 1 105.0447 -1.03
  105.0571 C7H7N+ 1 105.0573 -1.56
  106.0649 C7H8N+ 1 106.0651 -1.77
  107.0603 C6H7N2+ 1 107.0604 -0.73
  116.0495 C8H6N+ 1 116.0495 0.01
  117.0334 C8H5O+ 1 117.0335 -0.98
  117.0446 C7H5N2+ 1 117.0447 -1.14
  117.0571 C8H7N+ 1 117.0573 -1.81
  118.065 C8H8N+ 1 118.0651 -1.28
  119.0602 C7H7N2+ 1 119.0604 -1.5
  120.0808 C8H10N+ 1 120.0808 -0.18
  130.0649 C9H8N+ 1 130.0651 -1.6
  132.068 C8H8N2+ 1 132.0682 -1.55
  134.0711 C7H8N3+ 1 134.0713 -1.62
  143.0603 C9H7N2+ 1 143.0604 -0.63
  145.0395 C8H5N2O+ 1 145.0396 -0.98
  158.0711 C9H8N3+ 1 158.0713 -1.12
  159.0788 C9H9N3+ 1 159.0791 -1.69
  173.071 C10H9N2O+ 1 173.0709 0.14
  174.0786 C10H10N2O+ 1 174.0788 -0.9
  175.0976 C9H11N4+ 1 175.0978 -1.43
  186.0658 C10H8N3O+ 1 186.0662 -2.3
  187.0734 C10H9N3O+ 1 187.074 -3.49
  203.0925 C10H11N4O+ 1 203.0927 -1.38
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  72.0442 18439.9 17
  72.0554 47861.5 44
  77.0384 33820.4 31
  79.0541 84551.8 77
  83.0238 47092.6 43
  89.0384 33745.2 31
  91.0542 4779.5 4
  92.0493 29442.5 27
  93.0571 4909.8 4
  100.0504 5031.3 4
  103.0542 5734.2 5
  104.0493 372202.3 343
  105.0446 11995.5 11
  105.0571 73002.8 67
  106.0649 103789.3 95
  107.0603 8171.8 7
  116.0495 6220.2 5
  117.0334 2066.9 1
  117.0446 14473.4 13
  117.0571 3740.5 3
  118.065 8574.9 7
  119.0602 22528.4 20
  120.0808 3814.8 3
  130.0649 55514.5 51
  132.068 6582.9 6
  134.0711 36903.1 34
  143.0603 3635.4 3
  145.0395 51842 47
  158.0711 41032.1 37
  159.0788 44447.3 40
  173.071 3869.9 3
  174.0786 231140.8 213
  175.0976 1083328.1 999
  186.0658 8834.7 8
  187.0734 8802.9 8
  203.0925 449509.3 414
//