ACCESSION: MSBNK-UFZ-UA008302
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 83
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: Cc1nnc(c(=O)n1N)c2ccccc2
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 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.187 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 203.0922
MS$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 2.5.0
PK$SPLASH: splash10-0ufr-2900000000-4065984d8933a9b734c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0556 C2H6N3+ 1 72.0556 -0.77
77.0385 C6H5+ 1 77.0386 -1.47
79.0541 C6H7+ 1 79.0542 -1.62
83.0239 C3H3N2O+ 1 83.024 -1.62
89.0385 C7H5+ 1 89.0386 -0.49
91.0543 C7H7+ 1 91.0542 0.37
92.0493 C6H6N+ 1 92.0495 -1.62
93.0573 C6H7N+ 1 93.0573 -0.15
95.0493 C6H7O+ 1 95.0491 1.53
104.0493 C7H6N+ 1 104.0495 -1.49
105.0446 C6H5N2+ 1 105.0447 -1.16
105.0572 C7H7N+ 1 105.0573 -1.41
106.065 C7H8N+ 1 106.0651 -1.2
107.0603 C6H7N2+ 1 107.0604 -1.05
117.0444 C7H5N2+ 1 117.0447 -2.78
118.0524 C7H6N2+ 1 118.0525 -1.47
119.0601 C7H7N2+ 1 119.0604 -2.42
130.0649 C9H8N+ 1 130.0651 -1.71
134.071 C7H8N3+ 1 134.0713 -2.32
145.0396 C8H5N2O+ 1 145.0396 -0.48
158.0712 C9H8N3+ 1 158.0713 -0.47
159.0789 C9H9N3+ 1 159.0791 -1.44
174.0785 C10H10N2O+ 1 174.0788 -1.63
175.0976 C9H11N4+ 1 175.0978 -1.54
203.0923 C10H11N4O+ 1 203.0927 -2.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
72.0556 4046.4 16
77.0385 52532.5 219
79.0541 27889.9 116
83.0239 9822.4 40
89.0385 11772 49
91.0543 2650.4 11
92.0493 13948.3 58
93.0573 2845.4 11
95.0493 3342.1 13
104.0493 239566.4 999
105.0446 8244 34
105.0572 23512.3 98
106.065 11998.4 50
107.0603 4689 19
117.0444 4085.2 17
118.0524 13589.2 56
119.0601 4755 19
130.0649 11585.1 48
134.071 3002.8 12
145.0396 3486.4 14
158.0712 2606.8 10
159.0789 9533.1 39
174.0785 12666.2 52
175.0976 65902.7 274
203.0923 7301 30
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