ACCESSION: MSBNK-LCSB-LU091905
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 75; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6706
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6705
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 75
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$CHROMATOGRAPHY: RETENTION_TIME 12.812 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12581624.875
MS$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$SPLASH: splash10-0udi-8900000000-4427021be5d292162ffa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.35
51.023 C4H3+ 1 51.0229 2.06
53.0387 C4H5+ 1 53.0386 1.4
55.018 C3H3O+ 1 55.0178 2.21
55.0291 C2H3N2+ 1 55.0291 1.18
55.0543 C4H7+ 1 55.0542 1.29
56.0132 C2H2NO+ 1 56.0131 1.14
56.037 C2H4N2+ 1 56.0369 1.11
57.0448 C2H5N2+ 1 57.0447 1.04
59.024 CH3N2O+ 1 59.024 0.93
63.023 C5H3+ 1 63.0229 0.56
65.0386 C5H5+ 1 65.0386 0.52
66.0464 C5H6+ 1 66.0464 0.44
69.0084 C2HN2O+ 1 69.0083 0.25
71.0366 C3H5NO+ 1 71.0366 0.03
71.0604 C3H7N2+ 1 71.0604 0.81
72.0445 C3H6NO+ 1 72.0444 1.17
72.0556 C2H6N3+ 1 72.0556 0.28
77.0386 C6H5+ 1 77.0386 0.01
78.0465 C6H6+ 1 78.0464 1.05
79.0543 C6H7+ 1 79.0542 0.5
80.0495 C5H6N+ 1 80.0495 0.03
81.0336 C5H5O+ 1 81.0335 1.45
81.0573 C5H7N+ 1 81.0573 -0.03
81.0698 C6H9+ 1 81.0699 -1.47
83.024 C3H3N2O+ 1 83.024 0.69
89.0386 C7H5+ 1 89.0386 0.81
91.0418 C6H5N+ 1 91.0417 1.54
91.0543 C7H7+ 1 91.0542 0.92
92.0258 C6H4O+ 1 92.0257 0.94
92.0496 C6H6N+ 1 92.0495 0.88
93.0336 C6H5O+ 1 93.0335 0.79
93.0575 C6H7N+ 1 93.0573 1.96
94.0414 C6H6O+ 1 94.0413 1.12
95.0492 C6H7O+ 1 95.0491 0.98
100.0504 C3H6N3O+ 1 100.0505 -1.34
103.0417 C7H5N+ 1 103.0417 0.06
103.0543 C8H7+ 1 103.0542 0.55
104.0496 C7H6N+ 1 104.0495 0.83
105.0448 C6H5N2+ 1 105.0447 0.89
105.0574 C7H7N+ 1 105.0573 1.01
106.0419 C7H6O+ 1 106.0413 5.55
106.0652 C7H8N+ 1 106.0651 0.82
107.0605 C6H7N2+ 1 107.0604 1.45
108.0445 C6H6NO+ 2 108.0444 0.68
109.0523 C6H7NO+ 2 109.0522 0.71
109.0649 C7H9O+ 2 109.0648 1.32
115.0544 C9H7+ 1 115.0542 1.37
116.0498 C8H6N+ 1 116.0495 2.66
117.0448 C7H5N2+ 1 117.0447 0.42
117.0573 C8H7N+ 1 117.0573 -0.13
118.0417 C8H6O+ 2 118.0413 3.19
118.0526 C7H6N2+ 1 118.0525 0.84
118.0651 C8H8N+ 1 118.0651 -0.54
119.0605 C7H7N2+ 1 119.0604 0.74
120.0206 C5H2N3O+ 1 120.0192 11.28
121.0285 C5H3N3O+ 1 121.0271 11.67
122.06 C7H8NO+ 2 122.06 -0.2
130.029 C8H4NO+ 2 130.0287 1.71
130.0653 C9H8N+ 1 130.0651 1.18
131.0606 C8H7N2+ 1 131.0604 1.68
132.0682 C8H8N2+ 1 132.0682 -0.04
134.0604 C8H8NO+ 2 134.06 2.55
134.0716 C7H8N3+ 2 134.0713 2.07
136.0758 C8H10NO+ 2 136.0757 0.99
145.0397 C8H5N2O+ 1 145.0396 0.68
145.076 C9H9N2+ 1 145.076 -0.33
158.0714 C9H8N3+ 1 158.0713 1
159.0793 C9H9N3+ 1 159.0791 1.01
173.071 C10H9N2O+ 1 173.0709 0.4
174.079 C10H10N2O+ 1 174.0788 1.11
175.098 C9H11N4+ 1 175.0978 0.93
187.0741 C10H9N3O+ 1 187.074 0.54
203.093 C10H11N4O+ 1 203.0927 1.18
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0152 7019.6 5
51.023 4898.9 3
53.0387 188120.9 134
55.018 15311.1 10
55.0291 49013.8 34
55.0543 13092.9 9
56.0132 152348.3 108
56.037 22246.8 15
57.0448 201516.6 143
59.024 151674.8 108
63.023 2521.4 1
65.0386 45254.3 32
66.0464 36469.5 26
69.0084 7645.5 5
71.0366 3802.7 2
71.0604 11143.1 7
72.0445 13572.3 9
72.0556 48497.8 34
77.0386 67284.9 48
78.0465 2441.6 1
79.0543 200361.5 142
80.0495 21128.2 15
81.0336 19694.8 14
81.0573 4268.2 3
81.0698 2821.7 2
83.024 187972.2 134
89.0386 195512.9 139
91.0418 7535.3 5
91.0543 17618.4 12
92.0258 22870.6 16
92.0496 91079.2 65
93.0336 6626.6 4
93.0575 17404 12
94.0414 29725.5 21
95.0492 541972.4 386
100.0504 3594.4 2
103.0417 6169.4 4
103.0543 19902.8 14
104.0496 1399811.6 999
105.0448 218154.4 155
105.0574 37728.3 26
106.0419 3619 2
106.0652 63950.4 45
107.0605 32751.6 23
108.0445 13453.3 9
109.0523 3770.1 2
109.0649 3942.3 2
115.0544 3046.5 2
116.0498 10748 7
117.0448 40414.1 28
117.0573 8241.3 5
118.0417 4918.3 3
118.0526 61467.2 43
118.0651 5997.7 4
119.0605 22047.4 15
120.0206 4794.7 3
121.0285 2415.9 1
122.06 6343.8 4
130.029 18910.4 13
130.0653 57763.5 41
131.0606 6497.4 4
132.0682 7213.1 5
134.0604 2431.9 1
134.0716 19849.4 14
136.0758 3353.5 2
145.0397 41874.4 29
145.076 5449.5 3
158.0714 14224.8 10
159.0793 50367.8 35
173.071 7245.4 5
174.079 69209.2 49
175.098 202989.2 144
187.0741 5911.1 4
203.093 22808.3 16
//
