ACCESSION: MSBNK-UFZ-UF401704
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 55; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-00b9-0900000000-5fcb8bddc58bb7a7249e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.42
  77.0385 C6H5+ 1 77.0386 -1.47
  79.0541 C6H7+ 1 79.0542 -1.07
  83.0239 C3H3N2O+ 1 83.024 -0.82
  89.0385 C7H5+ 1 89.0386 -0.66
  91.0542 C7H7+ 1 91.0542 0.04
  93.0571 C6H7N+ 1 93.0573 -2.04
  94.0652 C6H8N+ 1 94.0651 0.34
  100.0505 C3H6N3O+ 1 100.0505 -0.46
  103.0542 C8H7+ 1 103.0542 -0.07
  104.0494 C7H6N+ 1 104.0495 -0.87
  105.0573 C7H7N+ 1 105.0573 -0.17
  106.065 C7H8N+ 1 106.0651 -1.13
  115.054 C9H7+ 1 115.0542 -1.89
  116.0494 C8H6N+ 1 116.0495 -0.56
  117.0336 C8H5O+ 1 117.0335 0.65
  117.0446 C7H5N2+ 1 117.0447 -1.33
  117.0571 C8H7N+ 1 117.0573 -1.29
  118.0651 C8H8N+ 1 118.0651 -0.53
  119.0604 C7H7N2+ 1 119.0604 -0.14
  120.0807 C8H10N+ 1 120.0808 -0.51
  130.065 C9H8N+ 1 130.0651 -0.91
  131.0491 C9H7O+ 1 131.0491 -0.18
  132.0682 C8H8N2+ 1 132.0682 0.12
  132.0806 C9H10N+ 1 132.0808 -1.28
  134.06 C8H8NO+ 1 134.06 -0.57
  134.0712 C7H8N3+ 1 134.0713 -0.48
  143.0605 C9H7N2+ 1 143.0604 0.82
  145.0395 C8H5N2O+ 1 145.0396 -0.88
  147.0917 C9H11N2+ 1 147.0917 -0.17
  148.0752 C9H10NO+ 1 148.0757 -3.25
  158.06 C10H8NO+ 1 158.06 -0.17
  158.0712 C9H8N3+ 1 158.0713 -0.19
  159.0787 C9H9N3+ 1 159.0791 -2.72
  160.0633 C9H8N2O+ 1 160.0631 1.11
  168.056 C10H6N3+ 1 168.0556 1.96
  173.0705 C10H9N2O+ 1 173.0709 -2.26
  174.0787 C10H10N2O+ 1 174.0788 -0.25
  175.0866 C10H11N2O+ 1 175.0866 0.24
  175.0977 C9H11N4+ 1 175.0978 -0.82
  186.0661 C10H8N3O+ 1 186.0662 -0.47
  187.074 C10H9N3O+ 1 187.074 0.15
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  72.0443 40141.5 34
  77.0385 56049.8 47
  79.0541 139262.8 118
  83.0239 9758.2 8
  89.0385 40152.6 34
  91.0542 7067.6 5
  93.0571 3945.2 3
  94.0652 9518.6 8
  100.0505 20660.2 17
  103.0542 22740.5 19
  104.0494 321342.3 272
  105.0573 3418.5 2
  106.065 463510 393
  115.054 6104.1 5
  116.0494 34541 29
  117.0336 10406.5 8
  117.0446 9500.4 8
  117.0571 21599.9 18
  118.0651 18814.8 15
  119.0604 47322 40
  120.0807 37990 32
  130.065 237443.3 201
  131.0491 7460.8 6
  132.0682 26053.9 22
  132.0806 12716.9 10
  134.06 12366.2 10
  134.0712 21852.9 18
  143.0605 13971.8 11
  145.0395 339819.8 288
  147.0917 4666.6 3
  148.0752 7090 6
  158.06 66565.5 56
  158.0712 34613.1 29
  159.0787 3295.4 2
  160.0633 5760 4
  168.056 6962.3 5
  173.0705 4093.6 3
  174.0787 938265.1 795
  175.0866 135423.4 114
  175.0977 1178074.1 999
  186.0661 58137.1 49
  187.074 12847.6 10
//