ACCESSION: MSBNK-UFZ-WANA014711C9CFPH
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0udi-0590000000-1b24bb9da7d436ba6fa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0441 C3H6NO+ 1 72.0444 -3.48
  72.0553 C2H6N3+ 1 72.0556 -4.15
  77.0386 C6H5+ 1 77.0386 0.21
  79.0541 C6H7+ 1 79.0542 -2.15
  83.0238 C3H3N2O+ 1 83.024 -1.99
  89.0385 C7H5+ 1 89.0386 -1.33
  100.0505 C3H6N3O+ 1 100.0505 -0.51
  103.0539 C8H7+ 1 103.0542 -3.38
  104.0493 C7H6N+ 1 104.0495 -1.43
  105.0571 C7H7N+ 1 105.0573 -1.85
  106.065 C7H8N+ 1 106.0651 -1.63
  116.0492 C8H6N+ 1 116.0495 -2.23
  117.0443 C7H5N2+ 1 117.0447 -4.01
  117.0575 C8H7N+ 1 117.0573 1.45
  118.065 C8H8N+ 1 118.0651 -0.89
  119.0603 C7H7N2+ 1 119.0604 -0.73
  120.0806 C8H10N+ 1 120.0808 -1.07
  130.0649 C9H8N+ 1 130.0651 -1.72
  132.0678 C8H8N2+ 1 132.0682 -3.4
  134.0598 C8H8NO+ 1 134.06 -1.71
  134.0711 C7H8N3+ 1 134.0713 -1.28
  145.0394 C8H5N2O+ 1 145.0396 -1.4
  158.0598 C10H8NO+ 1 158.06 -1.77
  158.071 C9H8N3+ 1 158.0713 -1.7
  159.0789 C9H9N3+ 1 159.0791 -1.5
  174.0786 C10H10N2O+ 1 174.0788 -0.9
  175.0976 C9H11N4+ 1 175.0978 -1.34
  186.066 C10H8N3O+ 1 186.0662 -0.9
  187.0746 C10H9N3O+ 1 187.074 3.11
  203.0924 C10H11N4O+ 1 203.0927 -1.53
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  72.0441 34214 10
  72.0553 14965.5 4
  77.0386 6800 2
  79.0541 52130.9 15
  83.0238 26441.6 8
  89.0385 22105.5 6
  100.0505 13282.6 4
  103.0539 4981.4 1
  104.0493 159579.4 48
  105.0571 10146.3 3
  106.065 114419.7 34
  116.0492 5621.1 1
  117.0443 4619.3 1
  117.0575 3817.1 1
  118.065 7901.5 2
  119.0603 19252.3 5
  120.0806 5764.5 1
  130.0649 39475 11
  132.0678 5361.1 1
  134.0598 4481.4 1
  134.0711 17061.6 5
  145.0394 55558.4 16
  158.0598 7265.7 2
  158.071 20501.8 6
  159.0789 8381.5 2
  174.0786 267044 80
  175.0976 1154834.6 350
  186.066 17317.2 5
  187.0746 4499.8 1
  203.0924 3294275.8 999
//