ACCESSION: MSBNK-LCSB-LU091906
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 90; 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 6698
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6696
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 14901802.875
MS$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$SPLASH: splash10-0udi-9700000000-667067c7553245006bb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.61
51.0229 C4H3+ 1 51.0229 0.2
53.0386 C4H5+ 1 53.0386 0.11
55.0178 C3H3O+ 1 55.0178 -0.77
55.0291 C2H3N2+ 1 55.0291 -0.27
55.0542 C4H7+ 1 55.0542 0.32
56.0131 C2H2NO+ 1 56.0131 -0.09
56.0369 C2H4N2+ 1 56.0369 -0.19
57.0447 C2H5N2+ 1 57.0447 -0.24
59.024 CH3N2O+ 1 59.024 -0.43
63.0228 C5H3+ 1 63.0229 -1.4
65.0385 C5H5+ 1 65.0386 -0.8
66.0463 C5H6+ 1 66.0464 -1.32
69.0083 C2HN2O+ 1 69.0083 -0.79
71.0604 C3H7N2+ 1 71.0604 0.33
72.0443 C3H6NO+ 1 72.0444 -0.69
72.0555 C2H6N3+ 1 72.0556 -2.1
77.0385 C6H5+ 1 77.0386 -0.9
78.0464 C6H6+ 1 78.0464 0.34
79.0542 C6H7+ 1 79.0542 -0.47
80.0494 C5H6N+ 1 80.0495 -0.56
81.0334 C5H5O+ 1 81.0335 -1.18
83.024 C3H3N2O+ 1 83.024 -0.43
89.0385 C7H5+ 1 89.0386 -0.67
90.0464 C7H6+ 1 90.0464 0.03
91.0417 C6H5N+ 1 91.0417 0.34
91.0542 C7H7+ 1 91.0542 -0.37
92.0257 C6H4O+ 1 92.0257 0.41
92.0495 C6H6N+ 1 92.0495 -0.15
93.0335 C6H5O+ 2 93.0335 0.5
93.0573 C6H7N+ 1 93.0573 -0.3
94.0414 C6H6O+ 2 94.0413 0.44
95.0491 C6H7O+ 2 95.0491 -0.34
103.0417 C7H5N+ 1 103.0417 0.45
103.0541 C8H7+ 1 103.0542 -1.21
104.0494 C7H6N+ 1 104.0495 -0.62
105.0447 C6H5N2+ 1 105.0447 -0.4
105.0573 C7H7N+ 1 105.0573 -0.21
106.0651 C7H8N+ 1 106.0651 0.12
107.0603 C6H7N2+ 1 107.0604 -1.1
108.0443 C6H6NO+ 2 108.0444 -0.86
109.0647 C7H9O+ 2 109.0648 -0.49
116.0495 C8H6N+ 1 116.0495 0.26
117.0446 C7H5N2+ 1 117.0447 -1.25
117.0575 C8H7N+ 1 117.0573 1.66
118.0414 C8H6O+ 2 118.0413 1.09
118.0524 C7H6N2+ 1 118.0525 -1.07
119.0605 C7H7N2+ 1 119.0604 0.7
122.06 C7H8NO+ 2 122.06 0.07
130.0286 C8H4NO+ 2 130.0287 -1.41
130.0651 C9H8N+ 1 130.0651 -0.42
131.0604 C8H7N2+ 1 131.0604 0.32
132.0682 C8H8N2+ 1 132.0682 0.11
134.0712 C7H8N3+ 2 134.0713 -0.62
136.0757 C8H10NO+ 2 136.0757 0.34
145.0395 C8H5N2O+ 1 145.0396 -1
145.0761 C9H9N2+ 1 145.076 0.2
159.0791 C9H9N3+ 1 159.0791 -0.17
173.0705 C10H9N2O+ 1 173.0709 -2.57
174.0787 C10H10N2O+ 1 174.0788 -0.09
175.0978 C9H11N4+ 1 175.0978 -0.26
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.015 12727.1 9
51.0229 21167.8 16
53.0386 204813.6 155
55.0178 13284 10
55.0291 46131.1 35
55.0542 14518.2 11
56.0131 141280.3 107
56.0369 34355.3 26
57.0447 159909.2 121
59.024 161257.1 122
63.0228 13948.8 10
65.0385 75638.8 57
66.0463 18212.4 13
69.0083 5627.2 4
71.0604 10125.9 7
72.0443 7592 5
72.0555 15492.5 11
77.0385 87070.5 66
78.0464 7281.7 5
79.0542 132533.3 100
80.0494 25892.4 19
81.0334 20553.4 15
83.024 96692.3 73
89.0385 176938.7 134
90.0464 4180.4 3
91.0417 20719.8 15
91.0542 12739.8 9
92.0257 11570.2 8
92.0495 59120.7 45
93.0335 4088.8 3
93.0573 16741.4 12
94.0414 20912.2 15
95.0491 588863.1 448
103.0417 9292.5 7
103.0541 15408.3 11
104.0494 1312414.8 999
105.0447 247544.8 188
105.0573 14241.6 10
106.0651 19358.9 14
107.0603 15519.3 11
108.0443 5928.7 4
109.0647 3191.9 2
116.0495 5473.4 4
117.0446 16353 12
117.0575 5739.6 4
118.0414 8861 6
118.0524 67598.8 51
119.0605 12696 9
122.06 6826.8 5
130.0286 11736.6 8
130.0651 21329.4 16
131.0604 4305 3
132.0682 4138.2 3
134.0712 5656.2 4
136.0757 7812 5
145.0395 9065 6
145.0761 5078 3
159.0791 17425.3 13
173.0705 5247.3 3
174.0787 8099.5 6
175.0978 24754 18
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