ACCESSION: MSBNK-UFZ-UF401701
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 HCD
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$SPLASH: splash10-0fb9-0920000000-b6a4046028b473dac7fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0442 C3H6NO+ 1 72.0444 -2.06
72.0555 C2H6N3+ 1 72.0556 -1.89
77.0385 C6H5+ 1 77.0386 -1.18
79.0541 C6H7+ 1 79.0542 -0.97
83.0239 C3H3N2O+ 1 83.024 -1
89.0385 C7H5+ 1 89.0386 -0.66
91.0539 C7H7+ 1 91.0542 -3.56
92.0494 C6H6N+ 1 92.0495 -0.58
93.0576 C6H7N+ 1 93.0573 2.96
95.0494 C6H7O+ 1 95.0491 2.58
100.0504 C3H6N3O+ 1 100.0505 -1.45
103.0543 C8H7+ 1 103.0542 0.6
104.0494 C7H6N+ 1 104.0495 -0.95
105.0446 C6H5N2+ 1 105.0447 -1.3
105.0572 C7H7N+ 1 105.0573 -1.19
106.065 C7H8N+ 1 106.0651 -0.99
107.0602 C6H7N2+ 1 107.0604 -1.62
116.0494 C8H6N+ 1 116.0495 -0.62
117.0447 C7H5N2+ 1 117.0447 -0.42
117.0571 C8H7N+ 1 117.0573 -1.69
118.0524 C7H6N2+ 1 118.0525 -1.67
118.0654 C8H8N+ 1 118.0651 1.99
119.0603 C7H7N2+ 1 119.0604 -0.59
120.0806 C8H10N+ 1 120.0808 -1.21
130.065 C9H8N+ 1 130.0651 -0.67
131.0603 C8H7N2+ 1 131.0604 -0.43
132.068 C8H8N2+ 1 132.0682 -1.73
134.0713 C7H8N3+ 1 134.0713 -0.13
143.0605 C9H7N2+ 1 143.0604 0.82
145.0395 C8H5N2O+ 1 145.0396 -0.67
158.0713 C9H8N3+ 1 158.0713 0.1
159.079 C9H9N3+ 1 159.0791 -0.42
160.0628 C9H8N2O+ 1 160.0631 -2.13
173.071 C10H9N2O+ 1 173.0709 0.57
174.0787 C10H10N2O+ 1 174.0788 -0.43
175.0977 C9H11N4+ 1 175.0978 -0.65
186.0661 C10H8N3O+ 1 186.0662 -0.64
187.074 C10H9N3O+ 1 187.074 -0.25
203.0926 C10H11N4O+ 1 203.0927 -0.52
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
72.0442 6279.1 6
72.0555 11577.9 12
77.0385 32931.1 34
79.0541 46118.9 48
83.0239 28503.3 29
89.0385 25519.4 26
91.0539 2660 2
92.0494 14641.1 15
93.0576 2917.5 3
95.0494 3623.9 3
100.0504 4285.1 4
103.0543 3795.6 3
104.0494 266520.8 279
105.0446 11368.5 11
105.0572 27914.2 29
106.065 64861.3 68
107.0602 6198.4 6
116.0494 5593.5 5
117.0447 9467.4 9
117.0571 4344.3 4
118.0524 2611.2 2
118.0654 4615.6 4
119.0603 13648.1 14
120.0806 3226.6 3
130.065 35783.2 37
131.0603 3389.6 3
132.068 3448.4 3
134.0713 25095.9 26
143.0605 3666.1 3
145.0395 61038.8 64
158.0713 32344.7 33
159.079 31031.6 32
160.0628 1602.4 1
173.071 2174 2
174.0787 191677.5 201
175.0977 951117.2 999
186.0661 7091 7
187.074 6393 6
203.0926 537405.8 564
//
