ACCESSION: MSBNK-CASMI_2016-SM840101
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8401

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$EXACT_MASS: 202.08546
CH$SMILES: CC1=NN=C(C(=O)N1N)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.756 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 203.0924
MS$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 2.3.1

PK$SPLASH: splash10-0udi-1490000000-214056cd9640c757862d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 4.84
  55.0293 C2H3N2+ 1 55.0291 4.13
  56.0133 C2H2NO+ 1 56.0131 3.95
  57.0449 C2H5N2+ 1 57.0447 3.25
  59.0241 CH3N2O+ 1 59.024 2.22
  72.0445 C3H6NO+ 1 72.0444 1.09
  72.0557 C2H6N3+ 1 72.0556 1.05
  77.0386 C6H5+ 1 77.0386 -0.08
  79.0543 C6H7+ 1 79.0542 0.43
  83.024 C3H3N2O+ 1 83.024 0.41
  89.0386 C7H5+ 1 89.0386 0.13
  91.0543 C7H7+ 1 91.0542 0.67
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0573 C6H7N+ 1 93.0573 0.4
  95.0492 C6H7O+ 1 95.0491 0.44
  100.0506 C3H6N3O+ 1 100.0505 0.86
  103.0542 C8H7+ 1 103.0542 -0.1
  104.0495 C7H6N+ 1 104.0495 0.22
  105.0448 C6H5N2+ 1 105.0447 0.97
  105.0574 C7H7N+ 1 105.0573 0.58
  106.0652 C7H8N+ 1 106.0651 0.29
  116.0496 C8H6N+ 1 116.0495 0.69
  117.0335 C8H5O+ 1 117.0335 0.41
  117.0447 C7H5N2+ 1 117.0447 0
  117.0573 C8H7N+ 1 117.0573 -0.22
  118.0651 C8H8N+ 1 118.0651 0.05
  119.0604 C7H7N2+ 1 119.0604 0.14
  120.0806 C8H10N+ 1 120.0808 -1.66
  130.0651 C9H8N+ 1 130.0651 -0.07
  131.0607 C8H7N2+ 1 131.0604 2.74
  132.0683 C8H8N2+ 1 132.0682 0.51
  134.0601 C8H8NO+ 1 134.06 0.64
  134.0712 C7H8N3+ 1 134.0713 -0.52
  145.0397 C8H5N2O+ 1 145.0396 0.15
  158.0603 C10H8NO+ 1 158.06 1.95
  158.0713 C9H8N3+ 1 158.0713 0.2
  159.0792 C9H9N3+ 1 159.0791 0.7
  173.071 C10H9N2O+ 1 173.0709 0.08
  174.0788 C10H10N2O+ 1 174.0788 0.45
  175.0979 C9H11N4+ 1 175.0978 0.37
  186.0661 C10H8N3O+ 1 186.0662 -0.41
  187.0743 C10H9N3O+ 1 187.074 1.33
  203.0927 C10H11N4O+ 1 203.0927 0.05
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0388 234103 1
  55.0293 162819.6 1
  56.0133 424591.3 3
  57.0449 2251756 18
  59.0241 348256.1 2
  72.0445 1232982 10
  72.0557 1204319.1 9
  77.0386 812043.5 6
  79.0543 2903095.5 23
  83.024 1767095 14
  89.0386 1327065.6 10
  91.0543 259194.5 2
  92.0495 425336 3
  93.0573 152663.9 1
  95.0492 1122749.8 9
  100.0506 365035.9 2
  103.0542 184479.7 1
  104.0495 9656459 78
  105.0448 314724.9 2
  105.0574 849783.8 6
  106.0652 4567716 37
  116.0496 261480.4 2
  117.0335 349727.2 2
  117.0447 502726.1 4
  117.0573 207548.9 1
  118.0651 251665.1 2
  119.0604 725453.5 5
  120.0806 357558.7 2
  130.0651 1908721.1 15
  131.0607 133961.6 1
  132.0683 180768.6 1
  134.0601 163318.9 1
  134.0712 721036.3 5
  145.0397 4584523.5 37
  158.0603 257765.4 2
  158.0713 1060418.6 8
  159.0792 718403.4 5
  173.071 148272.4 1
  174.0788 9251654 75
  175.0979 25188750 204
  186.0661 620750.6 5
  187.0743 205033.9 1
  203.0927 122784248 999
//