ACCESSION: MSBNK-UFZ-UF401703
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-0udi-0960000000-0271d1ba48e48dcc776e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.85
  77.0385 C6H5+ 1 77.0386 -1.57
  79.0541 C6H7+ 1 79.0542 -1.26
  83.024 C3H3N2O+ 1 83.024 -0.36
  89.0385 C7H5+ 1 89.0386 -1
  91.0539 C7H7+ 1 91.0542 -3.31
  93.0572 C6H7N+ 1 93.0573 -0.97
  94.0649 C6H8N+ 1 94.0651 -2.49
  100.0505 C3H6N3O+ 1 100.0505 -0.31
  103.0541 C8H7+ 1 103.0542 -0.95
  104.0493 C7H6N+ 1 104.0495 -1.31
  105.0449 C6H5N2+ 1 105.0447 1.53
  105.0573 C7H7N+ 1 105.0573 -0.17
  106.065 C7H8N+ 1 106.0651 -1.42
  115.0541 C9H7+ 1 115.0542 -0.9
  116.0495 C8H6N+ 1 116.0495 0.49
  117.0336 C8H5O+ 1 117.0335 1.04
  117.0447 C7H5N2+ 1 117.0447 -0.36
  117.0572 C8H7N+ 1 117.0573 -1.1
  118.0649 C8H8N+ 1 118.0651 -1.5
  119.0603 C7H7N2+ 1 119.0604 -0.27
  120.0807 C8H10N+ 1 120.0808 -0.58
  130.065 C9H8N+ 1 130.0651 -0.67
  131.0492 C9H7O+ 1 131.0491 0.29
  132.0682 C8H8N2+ 1 132.0682 -0.34
  132.0807 C9H10N+ 1 132.0808 -0.24
  134.0601 C8H8NO+ 1 134.06 0.69
  134.0713 C7H8N3+ 1 134.0713 0.44
  143.0602 C9H7N2+ 1 143.0604 -0.89
  145.0395 C8H5N2O+ 1 145.0396 -0.99
  147.0915 C9H11N2+ 1 147.0917 -1
  148.0763 C9H10NO+ 1 148.0757 3.86
  158.0601 C10H8NO+ 1 158.06 0.12
  158.0712 C9H8N3+ 1 158.0713 -0.38
  160.0629 C9H8N2O+ 1 160.0631 -1.46
  168.0557 C10H6N3+ 1 168.0556 0.6
  174.0787 C10H10N2O+ 1 174.0788 -0.52
  175.0865 C10H11N2O+ 1 175.0866 -0.37
  175.0977 C9H11N4+ 1 175.0978 -0.65
  186.0661 C10H8N3O+ 1 186.0662 -0.23
  187.0742 C10H9N3O+ 1 187.074 0.97
  203.0925 C10H11N4O+ 1 203.0927 -1.04
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  72.0443 35260.4 12
  77.0385 41944.9 14
  79.0541 124364 42
  83.024 9604.9 3
  89.0385 32849 11
  91.0539 8094.5 2
  93.0572 4098.8 1
  94.0649 4908.3 1
  100.0505 17944 6
  103.0541 18924.6 6
  104.0493 281932.5 97
  105.0449 3627.1 1
  105.0573 5530.6 1
  106.065 428420.7 147
  115.0541 4693.1 1
  116.0495 28611.6 9
  117.0336 13138.6 4
  117.0447 9552.4 3
  117.0572 25740.7 8
  118.0649 15641.9 5
  119.0603 44690.7 15
  120.0807 37805.7 13
  130.065 236800.8 81
  131.0492 5979.1 2
  132.0682 24474.7 8
  132.0807 10443.9 3
  134.0601 10859.5 3
  134.0713 21587.5 7
  143.0602 13131.4 4
  145.0395 326822.6 112
  147.0915 9245.3 3
  148.0763 5453 1
  158.0601 57795.5 19
  158.0712 30709.8 10
  160.0629 4761.8 1
  168.0557 6884.6 2
  174.0787 876264.7 302
  175.0865 123171.9 42
  175.0977 1085415.2 374
  186.0661 56017.1 19
  187.0742 10964.5 3
  203.0925 2894557.2 999
//