ACCESSION: MSBNK-LCSB-LU064404
RECORD_TITLE: Metribuzin; 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 644
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7967
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7966
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Metribuzin
CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H14N4OS
CH$EXACT_MASS: 214.0888
CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C
CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
CH$LINK: CAS
21087-64-9
CH$LINK: CHEBI
34846
CH$LINK: KEGG
C14332
CH$LINK: PUBCHEM
CID:30479
CH$LINK: INCHIKEY
FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28287
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.295 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12432647.625
MS$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$SPLASH: splash10-053i-9500000000-88ec9381d627b973bb0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.59
53.0386 C4H5+ 1 53.0386 0.79
55.0291 C2H3N2+ 1 55.0291 1.1
55.0542 C4H7+ 1 55.0542 0.38
56.0495 C3H6N+ 1 56.0495 1.12
57.0699 C4H9+ 1 57.0699 0.21
58.04 CH4N3+ 1 58.04 0.11
58.995 C2H3S+ 1 58.995 0.88
59.024 CH3N2O+ 1 59.024 0.62
59.9665 COS+ 1 59.9664 0.27
59.9902 CH2NS+ 1 59.9902 -0.14
60.9981 CH3NS+ 1 60.9981 -0.03
61.0106 C2H5S+ 1 61.0106 -0.51
62.0059 CH4NS+ 1 62.0059 -0.11
65.0386 C5H5+ 1 65.0386 -0.14
67.0416 C4H5N+ 1 67.0417 -0.09
67.0542 C5H7+ 1 67.0542 -0.59
68.0242 C2H2N3+ 1 68.0243 -1.18
68.0494 C4H6N+ 1 68.0495 -0.48
69.0083 C2HN2O+ 1 69.0083 0.09
69.0698 C5H9+ 1 69.0699 -0.44
70.0397 C2H4N3+ 1 70.04 -3.4
70.0651 C4H8N+ 1 70.0651 -0.42
72.9982 C2H3NS+ 1 72.9981 1.09
73.076 C3H9N2+ 1 73.076 -0.84
74.0059 C2H4NS+ 1 74.0059 -0.53
74.99 C2H3OS+ 1 74.9899 0.95
75.0012 CH3N2S+ 1 75.0011 0.6
75.0138 C2H5NS+ 1 75.0137 0.67
76.0215 C2H6NS+ 1 76.0215 -0.36
77.0168 CH5N2S+ 1 77.0168 0.15
79.0212 C2H7OS+ 1 79.0212 0.2
79.0542 C6H7+ 1 79.0542 -0.11
80.0495 C5H6N+ 1 80.0495 0.27
81.0574 C5H7N+ 1 81.0573 1.84
82.0651 C5H8N+ 1 82.0651 0.1
83.024 C3H3N2O+ 1 83.024 0.56
83.049 C5H7O+ 2 83.0491 -1.53
83.0604 C4H7N2+ 1 83.0604 0.37
83.073 C5H9N+ 1 83.073 0.42
84.0808 C5H10N+ 1 84.0808 0.28
85.0885 C5H11N+ 1 85.0886 -0.95
86.0965 C5H12N+ 1 86.0964 0.33
86.9902 C3H3OS+ 1 86.9899 3.74
87.0012 C2H3N2S+ 1 87.0011 0.19
88.009 C2H4N2S+ 1 88.009 0.56
89.0168 C2H5N2S+ 1 89.0168 -0.03
89.0419 C4H9S+ 1 89.0419 -0.18
92.0494 C6H6N+ 1 92.0495 -0.51
94.0653 C6H8N+ 1 94.0651 1.57
95.0492 C6H7O+ 2 95.0491 0.26
95.0604 C5H7N2+ 1 95.0604 -0.17
95.0728 C6H9N+ 1 95.073 -1.24
96.0445 C5H6NO+ 1 96.0444 1.43
96.0683 C5H8N2+ 1 96.0682 1.21
97.0648 C6H9O+ 2 97.0648 0.38
98.0586 C3H6N4+ 2 98.0587 -1.12
99.0666 C3H7N4+ 2 99.0665 0.84
99.0917 C5H11N2+ 1 99.0917 0.32
104.0277 C2H6N3S+ 2 104.0277 -0.1
105.0449 C6H5N2+ 1 105.0447 1.28
107.0603 C6H7N2+ 1 107.0604 -1.09
108.0681 C6H8N2+ 1 108.0682 -0.69
109.0638 C5H7N3+ 2 109.0634 3.01
109.0761 C6H9N2+ 1 109.076 0.82
110.06 C6H8NO+ 2 110.06 -0.28
110.084 C6H10N2+ 1 110.0838 1.54
111.0556 C5H7N2O+ 1 111.0553 2.46
111.0678 C6H9NO+ 2 111.0679 -0.52
111.0916 C6H11N2+ 1 111.0917 -0.5
112.0758 C6H10NO+ 2 112.0757 1.15
114.0373 C5H8NS+ 1 114.0372 0.85
114.9961 C3H3N2OS+ 1 114.9961 0.45
115.0451 C5H9NS+ 1 115.045 1.08
116.0041 C3H4N2OS+ 1 116.0039 1.8
116.0151 C2H4N4S+ 2 116.0151 -0.07
123.0554 C6H7N2O+ 1 123.0553 0.99
123.0792 C6H9N3+ 2 123.0791 0.45
124.0868 C6H10N3+ 2 124.0869 -1.12
125.0711 C6H9N2O+ 1 125.0709 1.34
125.0821 C5H9N4+ 2 125.0822 -0.21
126.0665 C5H8N3O+ 1 126.0662 2.53
126.1027 C6H12N3+ 2 126.1026 1.07
127.0866 C6H11N2O+ 1 127.0866 -0.13
128.0281 C4H6N3S+ 2 128.0277 3.24
129.0482 C5H9N2S+ 1 129.0481 0.5
130.0309 C3H6N4S+ 2 130.0308 0.67
130.0685 C6H12NS+ 1 130.0685 -0.33
131.0386 C3H7N4S+ 2 131.0386 0.22
136.0506 C6H6N3O+ 1 136.0505 0.47
138.0663 C6H8N3O+ 1 138.0662 1.17
139.0326 C6H7N2S+ 1 139.0324 0.87
139.0867 C7H11N2O+ 1 139.0866 0.72
139.098 C6H11N4+ 2 139.0978 1.02
140.0403 C6H8N2S+ 1 140.0403 0.33
140.1059 C6H12N4+ 2 140.1056 1.69
143.0639 C6H11N2S+ 1 143.0637 0.92
144.0352 C5H8N2OS+ 1 144.0352 0.14
145.0543 C4H9N4S+ 2 145.0542 0.35
150.0665 C7H8N3O+ 1 150.0662 1.99
152.082 C7H10N3O+ 1 152.0818 1.3
153.0771 C6H9N4O+ 1 153.0771 -0.06
153.0898 C7H11N3O+ 1 153.0897 0.81
154.0434 C6H8N3S+ 2 154.0433 0.37
154.0849 C6H10N4O+ 1 154.0849 0.16
154.0975 C7H12N3O+ 1 154.0975 0.14
155.0514 C6H9N3S+ 2 155.0512 1.47
155.0637 C7H11N2S+ 1 155.0637 -0.51
156.059 C6H10N3S+ 2 156.059 -0.28
157.0429 C6H9N2OS+ 1 157.043 -0.51
159.0337 C4H7N4OS+ 1 159.0335 1.11
167.0928 C7H11N4O+ 1 167.0927 0.56
170.0749 C7H12N3S+ 1 170.0746 1.7
171.0587 C7H11N2OS+ 1 171.0587 0.04
171.0826 C7H13N3S+ 1 171.0825 0.63
172.0687 C7H12N2OS+ 1 172.0665 13.1
172.0776 C6H12N4S+ 2 172.0777 -0.49
182.0385 C7H8N3OS+ 1 182.0383 1.22
183.0462 C7H9N3OS+ 1 183.0461 0.57
184.054 C7H10N3OS+ 1 184.0539 0.75
185.0742 C8H13N2OS+ 1 185.0743 -0.57
186.0823 C8H14N2OS+ 1 186.0821 0.85
187.1012 C7H15N4S+ 1 187.1012 0.27
200.0726 C7H12N4OS+ 1 200.0726 -0.33
215.0962 C8H15N4OS+ 1 215.0961 0.35
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
53.0022 10316.1 11
53.0386 3400.8 3
55.0291 2902.7 3
55.0542 12044.7 13
56.0495 10051.5 11
57.0699 372705.2 429
58.04 543611.4 627
58.995 8175.1 9
59.024 2973.7 3
59.9665 7828.7 9
59.9902 136112.3 156
60.9981 30269 34
61.0106 28774.7 33
62.0059 308424.9 355
65.0386 18623.1 21
67.0416 33619 38
67.0542 24696.1 28
68.0242 2083 2
68.0494 26793.8 30
69.0083 36828.4 42
69.0698 126419.8 145
70.0397 10150 11
70.0651 17086.5 19
72.9982 2751.2 3
73.076 3649.2 4
74.0059 362335.2 417
74.99 6999.1 8
75.0012 5168.6 5
75.0138 6889.2 7
76.0215 69972.5 80
77.0168 4745.8 5
79.0212 54492 62
79.0542 14851.9 17
80.0495 14721 16
81.0574 6746.1 7
82.0651 131528.6 151
83.024 14785.2 17
83.049 7133.5 8
83.0604 7110.4 8
83.073 8132 9
84.0808 674299.8 777
85.0885 11306.2 13
86.0965 6409 7
86.9902 4178.8 4
87.0012 70326.2 81
88.009 20847.8 24
89.0168 172940.5 199
89.0419 24105.6 27
92.0494 5721.4 6
94.0653 10738.7 12
95.0492 8294.4 9
95.0604 7954.4 9
95.0728 4882.3 5
96.0445 8270.2 9
96.0683 3121.9 3
97.0648 128023.8 147
98.0586 4018.5 4
99.0666 4523.7 5
99.0917 45135.1 52
104.0277 85569.7 98
105.0449 2890.6 3
107.0603 2605.2 3
108.0681 39792.1 45
109.0638 2779.6 3
109.0761 24275.8 28
110.06 37715.4 43
110.084 4526.6 5
111.0556 3811.4 4
111.0678 13264.3 15
111.0916 10328.5 11
112.0758 15832.6 18
114.0373 9846.6 11
114.9961 92333.4 106
115.0451 6616.6 7
116.0041 3300.1 3
116.0151 3666.8 4
123.0554 7452.9 8
123.0792 9630.2 11
124.0868 13688 15
125.0711 7753 8
125.0821 16888.9 19
126.0665 5194.8 5
126.1027 4380.6 5
127.0866 14324 16
128.0281 2811.5 3
129.0482 3796.5 4
130.0309 15472.2 17
130.0685 11310.8 13
131.0386 325088.5 374
136.0506 6663.3 7
138.0663 3641.3 4
139.0326 2776.7 3
139.0867 8770 10
139.098 8778.5 10
140.0403 21443.6 24
140.1059 9478.5 10
143.0639 15061.4 17
144.0352 7224.8 8
145.0543 139010 160
150.0665 7081.2 8
152.082 5926.6 6
153.0771 26723 30
153.0898 3182.4 3
154.0434 5670.3 6
154.0849 4533.3 5
154.0975 4638.4 5
155.0514 20290.6 23
155.0637 20619.1 23
156.059 36299.2 41
157.0429 17028.4 19
159.0337 8714.2 10
167.0928 5089.6 5
170.0749 5803.7 6
171.0587 154660.3 178
171.0826 8663 9
172.0687 3960.9 4
172.0776 37630 43
182.0385 6138.6 7
183.0462 22185 25
184.054 91930.3 106
185.0742 2958.4 3
186.0823 36565.9 42
187.1012 866119.5 999
200.0726 9468.4 10
215.0962 227725.7 262
//
