ACCESSION: MSBNK-UFZ-UF401702
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4017

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$EXACT_MASS: 202.0855
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.809 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0udi-2900000000-cfc36d197f53fc96797d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0556 C2H6N3+ 1 72.0556 -0.93
  77.0384 C6H5+ 1 77.0386 -1.97
  79.0541 C6H7+ 1 79.0542 -1.65
  83.0239 C3H3N2O+ 1 83.024 -1
  89.0384 C7H5+ 1 89.0386 -1.52
  91.0541 C7H7+ 1 91.0542 -1.88
  92.0494 C6H6N+ 1 92.0495 -0.83
  93.0572 C6H7N+ 1 93.0573 -1.3
  95.049 C6H7O+ 1 95.0491 -1.67
  103.0539 C8H7+ 1 103.0542 -3.03
  104.0493 C7H6N+ 1 104.0495 -1.75
  105.0446 C6H5N2+ 1 105.0447 -1.59
  105.0571 C7H7N+ 1 105.0573 -1.48
  106.0649 C7H8N+ 1 106.0651 -1.85
  107.0602 C6H7N2+ 1 107.0604 -1.55
  116.0492 C8H6N+ 1 116.0495 -2.66
  117.0446 C7H5N2+ 1 117.0447 -1.33
  117.0572 C8H7N+ 1 117.0573 -0.9
  118.0525 C7H6N2+ 1 118.0525 -0.51
  118.0653 C8H8N+ 1 118.0651 1.08
  119.0603 C7H7N2+ 1 119.0604 -0.79
  130.065 C9H8N+ 1 130.0651 -1.26
  131.0601 C8H7N2+ 1 131.0604 -1.95
  134.0711 C7H8N3+ 1 134.0713 -1.39
  145.0395 C8H5N2O+ 1 145.0396 -0.67
  158.0713 C9H8N3+ 1 158.0713 -0.09
  159.079 C9H9N3+ 1 159.0791 -0.61
  174.0786 C10H10N2O+ 1 174.0788 -0.96
  175.0976 C9H11N4+ 1 175.0978 -1.08
  187.0741 C10H9N3O+ 1 187.074 0.64
  203.0925 C10H11N4O+ 1 203.0927 -1.2
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  72.0556 6326.6 11
  77.0384 95209 171
  79.0541 49685 89
  83.0239 27365.2 49
  89.0384 25243 45
  91.0541 4858.5 8
  92.0494 29001.7 52
  93.0572 5448.3 9
  95.049 13316.2 24
  103.0539 4860.1 8
  104.0493 554153.6 999
  105.0446 35456.8 63
  105.0571 53264.1 96
  106.0649 28375.7 51
  107.0602 12028.6 21
  116.0492 4083.7 7
  117.0446 10240.5 18
  117.0572 3061.6 5
  118.0525 36601.4 65
  118.0653 4003.4 7
  119.0603 12717 22
  130.065 26018.4 46
  131.0601 3836.4 6
  134.0711 13104.3 23
  145.0395 10614.8 19
  158.0713 9640.1 17
  159.079 38464 69
  174.0786 39077.7 70
  175.0976 177949.5 320
  187.0741 3376.9 6
  203.0925 19642.7 35
//