ACCESSION: MSBNK-LCSB-LU064405
RECORD_TITLE: Metribuzin; 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 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 7961
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7959
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.295 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9850076.59375
MS$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$SPLASH: splash10-0a4i-9200000000-8535821c4e5755a451f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.46
53.0386 C4H5+ 1 53.0386 0.51
53.9974 C2NO+ 1 53.9974 0.15
55.0291 C2H3N2+ 1 55.0291 1.17
55.0543 C4H7+ 1 55.0542 0.72
56.0495 C3H6N+ 1 56.0495 -0.45
57.0699 C4H9+ 1 57.0699 0.47
58.04 CH4N3+ 1 58.04 0.31
58.9825 CHNS+ 1 58.9824 1.12
58.995 C2H3S+ 1 58.995 0.88
59.024 CH3N2O+ 1 59.024 -0.35
59.9903 CH2NS+ 1 59.9902 0.31
60.9981 CH3NS+ 1 60.9981 -0.03
61.0107 C2H5S+ 1 61.0106 0.67
62.0059 CH4NS+ 1 62.0059 0.2
63.0137 CH5NS+ 1 63.0137 -0.25
63.9978 CH4OS+ 1 63.9977 0.67
65.0386 C5H5+ 1 65.0386 -0.26
67.0417 C4H5N+ 1 67.0417 0.13
67.0542 C5H7+ 1 67.0542 0.32
68.0243 C2H2N3+ 1 68.0243 0.16
68.0495 C4H6N+ 1 68.0495 -0.25
69.0084 C2HN2O+ 1 69.0083 0.31
69.0574 C4H7N+ 1 69.0573 1.15
69.0699 C5H9+ 1 69.0699 -0.11
70.0399 C2H4N3+ 1 70.04 -1
70.0651 C4H8N+ 1 70.0651 0.12
73.076 C3H9N2+ 1 73.076 -0.52
74.0059 C2H4NS+ 1 74.0059 -0.33
74.9899 C2H3OS+ 1 74.9899 0.44
75.0011 CH3N2S+ 1 75.0011 -1.23
75.0137 C2H5NS+ 1 75.0137 0.06
76.0215 C2H6NS+ 1 76.0215 0.04
77.0168 CH5N2S+ 1 77.0168 -0.15
79.0212 C2H7OS+ 1 79.0212 0.11
79.0543 C6H7+ 1 79.0542 0.57
80.0495 C5H6N+ 1 80.0495 0.08
81.0574 C5H7N+ 1 81.0573 1.09
82.0414 C5H6O+ 1 82.0413 1.2
82.0652 C5H8N+ 1 82.0651 0.38
83.0241 C3H3N2O+ 1 83.024 0.84
83.0492 C5H7O+ 1 83.0491 0.86
83.0604 C4H7N2+ 1 83.0604 0.64
83.0731 C5H9N+ 1 83.073 1.98
84.0808 C5H10N+ 1 84.0808 0.37
85.0886 C5H11N+ 1 85.0886 0.49
86.0964 C5H12N+ 1 86.0964 -0.47
86.9899 C3H3OS+ 2 86.9899 -0.65
87.0012 C2H3N2S+ 1 87.0011 0.9
88.009 C2H4N2S+ 1 88.009 0.12
89.0168 C2H5N2S+ 1 89.0168 0.23
89.042 C4H9S+ 1 89.0419 0.5
92.0494 C6H6N+ 1 92.0495 -0.35
94.0651 C6H8N+ 1 94.0651 0.19
95.0491 C6H7O+ 2 95.0491 -0.22
95.0605 C5H7N2+ 1 95.0604 0.96
95.0729 C6H9N+ 1 95.073 -0.68
96.0445 C5H6NO+ 1 96.0444 1.59
96.0682 C5H8N2+ 1 96.0682 0.5
97.0648 C6H9O+ 2 97.0648 -0.25
97.0763 C5H9N2+ 1 97.076 2.55
98.0592 C3H6N4+ 2 98.0587 5.03
99.0665 C3H7N4+ 2 99.0665 -0.7
99.0917 C5H11N2+ 1 99.0917 0.63
101.017 C3H5N2S+ 1 101.0168 1.8
104.0277 C2H6N3S+ 2 104.0277 0.05
104.0495 C7H6N+ 1 104.0495 0.2
107.0605 C6H7N2+ 1 107.0604 0.76
108.0682 C6H8N2+ 1 108.0682 0.37
109.0635 C5H7N3+ 2 109.0634 0.63
109.0761 C6H9N2+ 1 109.076 0.96
110.0602 C6H8NO+ 2 110.06 1.17
110.0838 C6H10N2+ 1 110.0838 -0.26
111.0553 C5H7N2O+ 1 111.0553 0.19
111.0678 C6H9NO+ 2 111.0679 -0.31
111.0917 C6H11N2+ 1 111.0917 0.53
112.0759 C6H10NO+ 2 112.0757 1.84
114.0372 C5H8NS+ 1 114.0372 0.45
114.9961 C3H3N2OS+ 1 114.9961 0.32
115.0201 C3H5N3S+ 2 115.0199 2.19
115.0451 C5H9NS+ 1 115.045 1.01
116.0042 C3H4N2OS+ 1 116.0039 2.65
116.0152 C2H4N4S+ 2 116.0151 0.52
122.0711 C6H8N3+ 2 122.0713 -1.08
123.0554 C6H7N2O+ 1 123.0553 0.86
123.0791 C6H9N3+ 2 123.0791 -0.24
124.0633 C6H8N2O+ 1 124.0631 1.69
124.0869 C6H10N3+ 2 124.0869 -0.45
125.0711 C6H9N2O+ 1 125.0709 0.91
125.0821 C5H9N4+ 2 125.0822 -0.57
126.1024 C6H12N3+ 2 126.1026 -1.17
127.0866 C6H11N2O+ 1 127.0866 0.35
130.0309 C3H6N4S+ 2 130.0308 1.26
131.0387 C3H7N4S+ 2 131.0386 0.57
136.0506 C6H6N3O+ 1 136.0505 0.24
137.0583 C6H7N3O+ 1 137.0584 -0.4
138.0661 C6H8N3O+ 1 138.0662 -0.71
139.0324 C6H7N2S+ 1 139.0324 -0.34
139.0979 C6H11N4+ 2 139.0978 0.7
140.0404 C6H8N2S+ 1 140.0403 0.66
143.0641 C6H11N2S+ 1 143.0637 2.3
144.0353 C5H8N2OS+ 1 144.0352 0.78
145.0543 C4H9N4S+ 2 145.0542 0.24
150.0659 C7H8N3O+ 1 150.0662 -1.98
153.0772 C6H9N4O+ 1 153.0771 0.43
154.0435 C6H8N3S+ 2 154.0433 0.77
154.0848 C6H10N4O+ 1 154.0849 -0.64
155.0513 C6H9N3S+ 2 155.0512 0.88
155.0634 C7H11N2S+ 1 155.0637 -2.09
156.059 C6H10N3S+ 2 156.059 0.12
157.0432 C6H9N2OS+ 1 157.043 1.05
159.0338 C4H7N4OS+ 1 159.0335 1.88
170.075 C7H12N3S+ 1 170.0746 2.06
171.0588 C7H11N2OS+ 1 171.0587 0.58
171.0823 C7H13N3S+ 1 171.0825 -0.79
172.0779 C6H12N4S+ 2 172.0777 1.28
183.0467 C7H9N3OS+ 1 183.0461 3.24
184.054 C7H10N3OS+ 1 184.0539 0.58
186.0825 C8H14N2OS+ 1 186.0821 1.99
187.1013 C7H15N4S+ 1 187.1012 0.52
215.0962 C8H15N4OS+ 1 215.0961 0.35
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
53.0023 16414.2 30
53.0386 5920.5 11
53.9974 2302.5 4
55.0291 4842.2 9
55.0543 17484.8 32
56.0495 7981.4 14
57.0699 405183 759
58.04 532608.3 999
58.9825 2173.7 4
58.995 8667.5 16
59.024 4115.8 7
59.9903 270884 508
60.9981 41003.4 76
61.0107 24272.9 45
62.0059 324266.5 608
63.0137 2194.7 4
63.9978 4534.7 8
65.0386 22774.2 42
67.0417 48306.6 90
67.0542 28975.5 54
68.0243 5232.8 9
68.0495 57161.2 107
69.0084 32613.5 61
69.0574 6481 12
69.0699 106501.6 199
70.0399 7612.9 14
70.0651 20731.1 38
73.076 3317 6
74.0059 507240.1 951
74.9899 7992.9 14
75.0011 4591.6 8
75.0137 4396.2 8
76.0215 27954.8 52
77.0168 2938 5
79.0212 52936.1 99
79.0543 5428.8 10
80.0495 18126.4 33
81.0574 11763.3 22
82.0414 4005.4 7
82.0652 74700.4 140
83.0241 6402.9 12
83.0492 12697.2 23
83.0604 6642.8 12
83.0731 3922.8 7
84.0808 402520.6 754
85.0886 6036.5 11
86.0964 2734.9 5
86.9899 3834.7 7
87.0012 45721 85
88.009 22505.7 42
89.0168 106911.2 200
89.042 7117.9 13
92.0494 7142.3 13
94.0651 6862.1 12
95.0491 4811.9 9
95.0605 15344.2 28
95.0729 2108.6 3
96.0445 12465.4 23
96.0682 4106.3 7
97.0648 35867.7 67
97.0763 2379.2 4
98.0592 2542.3 4
99.0665 3458.3 6
99.0917 19451.2 36
101.017 2423.6 4
104.0277 20444.3 38
104.0495 4420.2 8
107.0605 3985.5 7
108.0682 24711 46
109.0635 4203 7
109.0761 15182.6 28
110.0602 12519.2 23
110.0838 2889.9 5
111.0553 2800.1 5
111.0678 2638.1 4
111.0917 3358 6
112.0759 3457 6
114.0372 10621.1 19
114.9961 37245.7 69
115.0201 4058.3 7
115.0451 2131.7 3
116.0042 3179.9 5
116.0152 7688.2 14
122.0711 3240 6
123.0554 7550.8 14
123.0791 6343.3 11
124.0633 3888.2 7
124.0869 6644 12
125.0711 7706.7 14
125.0821 14479.9 27
126.1024 3447.3 6
127.0866 5743.9 10
130.0309 22883.9 42
131.0387 169530 317
136.0506 3936.9 7
137.0583 4331.8 8
138.0661 3129.1 5
139.0324 6298.7 11
139.0979 6323.8 11
140.0404 20287.7 38
143.0641 12019.7 22
144.0353 2724 5
145.0543 49748.2 93
150.0659 4784.2 8
153.0772 12799.9 24
154.0435 6255 11
154.0848 2709.8 5
155.0513 5875.9 11
155.0634 10628.9 19
156.059 48723.5 91
157.0432 9031.2 16
159.0338 2556.2 4
170.075 4541.3 8
171.0588 77452.8 145
171.0823 4674.3 8
172.0779 13530.6 25
183.0467 4924.8 9
184.054 49722.1 93
186.0825 4315 8
187.1013 145131 272
215.0962 8609.1 16
//
