ACCESSION: MSBNK-LCSB-LU091904
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 919
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6726
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6725
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$LINK: CHEMSPIDER
35563
AC$INSTRUMENT: Q Exactive 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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.813 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12430018.125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0ufr-5900000000-3bc2339d48e40ca20497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.38
51.023 C4H3+ 1 51.0229 0.95
53.0386 C4H5+ 1 53.0386 0.76
55.0179 C3H3O+ 1 55.0178 0.47
55.0291 C2H3N2+ 1 55.0291 1.19
55.0542 C4H7+ 1 55.0542 -0.02
56.0131 C2H2NO+ 1 56.0131 0.66
56.0369 C2H4N2+ 1 56.0369 -0.39
57.0447 C2H5N2+ 1 57.0447 0.23
59.024 CH3N2O+ 1 59.024 0.21
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 0.18
69.0083 C2HN2O+ 1 69.0083 -0.9
71.0365 C3H5NO+ 1 71.0366 -0.35
71.0603 C3H7N2+ 1 71.0604 -0.53
72.0444 C3H6NO+ 1 72.0444 -0.16
72.0556 C2H6N3+ 1 72.0556 -0.2
77.0384 C6H5+ 1 77.0386 -1.69
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.94
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 -0.31
83.024 C3H3N2O+ 1 83.024 0.12
89.0386 C7H5+ 1 89.0386 0.19
91.0418 C6H5N+ 1 91.0417 2.01
91.0543 C7H7+ 1 91.0542 1.06
92.0257 C6H4O+ 2 92.0257 -0.09
92.0495 C6H6N+ 1 92.0495 0.02
93.0336 C6H5O+ 1 93.0335 0.83
93.0574 C6H7N+ 1 93.0573 0.77
94.0413 C6H6O+ 2 94.0413 -0.04
95.0492 C6H7O+ 2 95.0491 0.3
100.0507 C3H6N3O+ 1 100.0505 1.74
103.0417 C7H5N+ 1 103.0417 0.3
103.0543 C8H7+ 1 103.0542 0.57
104.0495 C7H6N+ 1 104.0495 0.12
105.0448 C6H5N2+ 1 105.0447 0.4
105.0573 C7H7N+ 1 105.0573 -0.28
106.0651 C7H8N+ 1 106.0651 0.12
107.0604 C6H7N2+ 1 107.0604 0.61
108.0444 C6H6NO+ 2 108.0444 0.34
109.0522 C6H7NO+ 2 109.0522 -0.18
109.0648 C7H9O+ 2 109.0648 0
116.0496 C8H6N+ 1 116.0495 0.85
117.0336 C8H5O+ 2 117.0335 0.6
117.0448 C7H5N2+ 1 117.0447 0.32
117.0573 C8H7N+ 1 117.0573 0.23
118.0412 C8H6O+ 2 118.0413 -1.05
118.0525 C7H6N2+ 1 118.0525 -0.36
118.0652 C8H8N+ 1 118.0651 0.26
119.0604 C7H7N2+ 1 119.0604 0.45
120.0205 C5H2N3O+ 1 120.0192 10.8
120.0808 C8H10N+ 1 120.0808 0.32
121.0283 C5H3N3O+ 1 121.0271 10.43
122.0602 C7H8NO+ 2 122.06 1.2
130.0289 C8H4NO+ 2 130.0287 0.94
130.0652 C9H8N+ 1 130.0651 0.4
131.0492 C9H7O+ 2 131.0491 0.81
131.0603 C8H7N2+ 1 131.0604 -0.26
131.0729 C9H9N+ 1 131.073 -0.51
132.0682 C8H8N2+ 1 132.0682 -0.12
134.0602 C8H8NO+ 2 134.06 0.99
134.0713 C7H8N3+ 2 134.0713 0.29
136.0757 C8H10NO+ 2 136.0757 0.01
143.0604 C9H7N2+ 1 143.0604 0.28
145.0397 C8H5N2O+ 1 145.0396 0.26
158.0601 C10H8NO+ 2 158.06 0.41
158.0712 C9H8N3+ 1 158.0713 -0.19
159.0791 C9H9N3+ 1 159.0791 0.21
160.0632 C9H8N2O+ 1 160.0631 0.55
173.0712 C10H9N2O+ 1 173.0709 1.57
174.0789 C10H10N2O+ 1 174.0788 0.53
175.0979 C9H11N4+ 1 175.0978 0.17
176.0819 C9H10N3O+ 1 176.0818 0.4
186.0663 C10H8N3O+ 1 186.0662 0.87
187.074 C10H9N3O+ 1 187.074 0.07
203.0928 C10H11N4O+ 1 203.0927 0.14
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
50.0151 2523.9 1
51.023 2524.9 1
53.0386 137714 91
55.0179 11410.7 7
55.0291 42267.8 28
55.0542 8505.8 5
56.0131 140136.8 93
56.0369 10302.4 6
57.0447 301117.5 200
59.024 127755.2 85
65.0386 16702.7 11
66.0464 47556.3 31
69.0083 7521.5 5
71.0365 12057.9 8
71.0603 10012.1 6
72.0444 39348.2 26
72.0556 139961.8 93
77.0384 40221.4 26
79.0542 312344.3 208
80.0494 19586.4 13
81.0335 17565.5 11
81.0573 10211.2 6
83.024 308935.3 205
89.0386 213043.7 142
91.0418 2898.8 1
91.0543 21301.2 14
92.0257 44703.2 29
92.0495 110271.8 73
93.0336 9409.6 6
93.0574 22973.4 15
94.0413 39085.7 26
95.0492 427079.8 284
100.0507 10481 6
103.0417 4089.9 2
103.0543 24895.7 16
104.0495 1498549.1 999
105.0448 184101.3 122
105.0573 49427.4 32
106.0651 205676.5 137
107.0604 33597.7 22
108.0444 21738.2 14
109.0522 5679.1 3
109.0648 3199 2
116.0496 17765.8 11
117.0336 13630.8 9
117.0448 73894.5 49
117.0573 10823.5 7
118.0412 5582.6 3
118.0525 36476.8 24
118.0652 14763.8 9
119.0604 44574.8 29
120.0205 8949.3 5
120.0808 6187.7 4
121.0283 3926.6 2
122.0602 6626.1 4
130.0289 16790.6 11
130.0652 122207.5 81
131.0492 2291.9 1
131.0603 16332.2 10
131.0729 3821.9 2
132.0682 15335.7 10
134.0602 8203.3 5
134.0713 61747.7 41
136.0757 6189.6 4
143.0604 10256.4 6
145.0397 260789 173
158.0601 3686.9 2
158.0712 57349 38
159.0791 101909.9 67
160.0632 2646.2 1
173.0712 13971.3 9
174.0789 361734.7 241
175.0979 1186819.6 791
176.0819 4813.1 3
186.0663 10193.3 6
187.074 20224.7 13
203.0928 326836.2 217
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