ACCESSION: MSBNK-LCSB-LU091903
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 45; 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 6740
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6738
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 10460165.875
MS$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$SPLASH: splash10-0ufr-2930000000-1b7ee7142c2eb6ef4589
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.4
55.0178 C3H3O+ 1 55.0178 -0.08
55.0291 C2H3N2+ 1 55.0291 0.07
56.0131 C2H2NO+ 1 56.0131 0.05
57.0447 C2H5N2+ 1 57.0447 -0.23
59.024 CH3N2O+ 1 59.024 -0.42
65.0385 C5H5+ 1 65.0386 -1.95
66.0463 C5H6+ 1 66.0464 -1.06
69.0083 C2HN2O+ 1 69.0083 0.13
71.0365 C3H5NO+ 1 71.0366 -0.4
71.0602 C3H7N2+ 1 71.0604 -2.41
72.0443 C3H6NO+ 1 72.0444 -0.95
72.0556 C2H6N3+ 1 72.0556 -0.99
77.0383 C6H5+ 1 77.0386 -2.96
79.0542 C6H7+ 1 79.0542 -0.76
80.0495 C5H6N+ 1 80.0495 -0.26
81.0333 C5H5O+ 2 81.0335 -1.84
81.0573 C5H7N+ 1 81.0573 -0.03
83.0239 C3H3N2O+ 1 83.024 -0.69
89.0385 C7H5+ 1 89.0386 -0.56
91.0542 C7H7+ 1 91.0542 -0.84
92.0257 C6H4O+ 2 92.0257 -0.14
92.0494 C6H6N+ 1 92.0495 -0.45
93.0335 C6H5O+ 2 93.0335 0.13
93.0573 C6H7N+ 1 93.0573 -0.18
94.0413 C6H6O+ 2 94.0413 0.23
95.0491 C6H7O+ 2 95.0491 -0.22
100.0504 C3H6N3O+ 1 100.0505 -0.88
103.0542 C8H7+ 1 103.0542 -0.12
104.0494 C7H6N+ 1 104.0495 -0.56
105.0335 C7H5O+ 2 105.0335 0.26
105.0447 C6H5N2+ 1 105.0447 -0.05
105.0572 C7H7N+ 1 105.0573 -1.17
106.0651 C7H8N+ 1 106.0651 -0.4
107.0603 C6H7N2+ 1 107.0604 -0.33
108.0443 C6H6NO+ 2 108.0444 -0.87
115.0542 C9H7+ 1 115.0542 -0.23
116.0495 C8H6N+ 1 116.0495 0.36
117.0335 C8H5O+ 2 117.0335 -0.08
117.0447 C7H5N2+ 1 117.0447 -0.63
117.0573 C8H7N+ 1 117.0573 -0.26
118.0412 C8H6O+ 2 118.0413 -1.08
118.0525 C7H6N2+ 1 118.0525 -0.2
118.065 C8H8N+ 1 118.0651 -1.06
119.0603 C7H7N2+ 1 119.0604 -0.55
120.0204 C5H2N3O+ 1 120.0192 10.08
120.0808 C8H10N+ 1 120.0808 0.42
122.06 C7H8NO+ 2 122.06 -0.07
130.0651 C9H8N+ 1 130.0651 -0.11
131.049 C9H7O+ 2 131.0491 -0.86
131.0604 C8H7N2+ 1 131.0604 0.05
132.0682 C8H8N2+ 1 132.0682 -0.16
132.0807 C9H10N+ 1 132.0808 -0.3
134.0598 C8H8NO+ 2 134.06 -1.44
134.0712 C7H8N3+ 2 134.0713 -0.32
143.0605 C9H7N2+ 1 143.0604 0.7
145.0396 C8H5N2O+ 1 145.0396 -0.27
146.071 C8H8N3+ 2 146.0713 -1.75
146.0838 C9H10N2+ 1 146.0838 -0.21
158.0605 C10H8NO+ 2 158.06 2.85
158.0712 C9H8N3+ 1 158.0713 -0.36
159.079 C9H9N3+ 1 159.0791 -0.53
173.0709 C10H9N2O+ 1 173.0709 -0.04
174.0788 C10H10N2O+ 1 174.0788 0.24
175.0977 C9H11N4+ 1 175.0978 -0.46
186.0661 C10H8N3O+ 1 186.0662 -0.46
187.0738 C10H9N3O+ 1 187.074 -1.17
202.0844 C10H10N4O+ 1 202.0849 -2.69
203.0926 C10H11N4O+ 1 203.0927 -0.47
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0386 72145 28
55.0178 13070 5
55.0291 22277.3 8
56.0131 46891.4 18
57.0447 284636.9 110
59.024 53628.2 20
65.0385 5160.3 2
66.0463 26089.8 10
69.0083 4204.5 1
71.0365 10199.5 3
71.0602 3635.5 1
72.0443 100467.5 39
72.0556 158557.2 61
77.0383 23969.1 9
79.0542 263804.6 102
80.0495 5943.3 2
81.0333 6549.1 2
81.0573 6304.8 2
83.0239 254705.7 98
89.0385 167857.1 65
91.0542 20867.6 8
92.0257 17470.5 6
92.0494 52078 20
93.0335 4317.9 1
93.0573 11936.2 4
94.0413 16722.1 6
95.0491 206370 80
100.0504 28395.8 11
103.0542 19694.5 7
104.0494 1041286.7 404
105.0335 5607.2 2
105.0447 81406.8 31
105.0572 29325.6 11
106.0651 381734.3 148
107.0603 14314.3 5
108.0443 10323.6 4
115.0542 2726.3 1
116.0495 24708 9
117.0335 43790.3 17
117.0447 71099.6 27
117.0573 15187 5
118.0412 3828.3 1
118.0525 6080.2 2
118.065 25293.8 9
119.0603 55806.6 21
120.0204 3343.4 1
120.0808 14147.6 5
122.06 4793.8 1
130.0651 149144.8 57
131.049 3645 1
131.0604 10320.4 4
132.0682 23176.7 9
132.0807 2823.4 1
134.0598 12179.4 4
134.0712 69003.1 26
143.0605 14775.9 5
145.0396 726399.9 282
146.071 3041.4 1
146.0838 4056.6 1
158.0605 13462.9 5
158.0712 94142.8 36
159.079 64272.6 24
173.0709 10048.7 3
174.0788 821548.2 319
175.0977 2572120.2 999
186.0661 33013.5 12
187.0738 23827.6 9
202.0844 2759.4 1
203.0926 2567274.5 997
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