ACCESSION: MSBNK-LCSB-LU064403
RECORD_TITLE: Metribuzin; 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 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 8001
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7999
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.295 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13099195.90625
MS$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$SPLASH: splash10-00kr-6950000000-e574297bf297b4109372
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.46
55.0542 C4H7+ 1 55.0542 0.1
56.0494 C3H6N+ 1 56.0495 -1.2
57.0699 C4H9+ 1 57.0699 0.07
58.04 CH4N3+ 1 58.04 -0.09
58.995 C2H3S+ 1 58.995 0.62
59.9665 COS+ 1 59.9664 1.67
59.9902 CH2NS+ 1 59.9902 -0.39
60.9981 CH3NS+ 1 60.9981 -0.16
61.0107 C2H5S+ 1 61.0106 0.05
62.0059 CH4NS+ 1 62.0059 -0.54
65.0386 C5H5+ 1 65.0386 -0.26
67.0416 C4H5N+ 1 67.0417 -1.23
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -0.59
69.0083 C2HN2O+ 1 69.0083 -0.35
69.0699 C5H9+ 1 69.0699 -0.33
70.0399 C2H4N3+ 1 70.04 -1.22
70.0651 C4H8N+ 1 70.0651 -0.53
74.0058 C2H4NS+ 1 74.0059 -0.84
74.9898 C2H3OS+ 1 74.9899 -1.8
75.0136 C2H5NS+ 1 75.0137 -1.77
76.0215 C2H6NS+ 1 76.0215 -0.16
79.0212 C2H7OS+ 1 79.0212 0.01
79.0543 C6H7+ 1 79.0542 0.57
80.0495 C5H6N+ 1 80.0495 0.08
82.0651 C5H8N+ 1 82.0651 -0.08
83.024 C3H3N2O+ 1 83.024 -0.18
83.0603 C4H7N2+ 1 83.0604 -1.1
83.0728 C5H9N+ 1 83.073 -2.15
84.0808 C5H10N+ 1 84.0808 0.19
85.0885 C5H11N+ 1 85.0886 -0.68
86.0964 C5H12N+ 1 86.0964 0.07
86.99 C3H3OS+ 1 86.9899 0.84
87.0012 C2H3N2S+ 1 87.0011 0.19
88.009 C2H4N2S+ 1 88.009 0.47
89.0168 C2H5N2S+ 1 89.0168 -0.12
89.0419 C4H9S+ 1 89.0419 -0.27
94.0651 C6H8N+ 1 94.0651 -0.05
95.0491 C6H7O+ 2 95.0491 -0.3
95.0605 C5H7N2+ 1 95.0604 1.12
95.073 C6H9N+ 1 95.073 0.44
97.0648 C6H9O+ 2 97.0648 0.23
97.076 C5H9N2+ 1 97.076 -0.35
98.0589 C3H6N4+ 2 98.0587 1.99
99.0917 C5H11N2+ 1 99.0917 0.25
103.0577 C5H11S+ 1 103.0576 1.19
104.0277 C2H6N3S+ 2 104.0277 -0.17
108.0682 C6H8N2+ 1 108.0682 0.01
109.076 C6H9N2+ 1 109.076 0.19
110.06 C6H8NO+ 2 110.06 0.06
110.0838 C6H10N2+ 1 110.0838 -0.33
111.0678 C6H9NO+ 2 111.0679 -0.73
111.0916 C6H11N2+ 1 111.0917 -1.05
112.0757 C6H10NO+ 2 112.0757 -0.14
114.0372 C5H8NS+ 1 114.0372 0.12
114.9961 C3H3N2OS+ 1 114.9961 0.18
123.0792 C6H9N3+ 2 123.0791 0.57
124.087 C6H10N3+ 2 124.0869 0.23
125.071 C6H9N2O+ 1 125.0709 0.3
125.0822 C5H9N4+ 2 125.0822 0.4
126.0663 C5H8N3O+ 1 126.0662 0.89
126.1024 C6H12N3+ 2 126.1026 -1.17
127.0866 C6H11N2O+ 1 127.0866 0.23
129.0481 C5H9N2S+ 1 129.0481 0.02
130.0308 C3H6N4S+ 2 130.0308 0.09
130.0685 C6H12NS+ 1 130.0685 0.26
131.0274 C4H7N2OS+ 1 131.0274 0.36
131.0386 C3H7N4S+ 2 131.0386 0.11
132.0225 C3H6N3OS+ 1 132.0226 -0.75
136.0509 C6H6N3O+ 1 136.0505 2.49
139.0866 C7H11N2O+ 1 139.0866 -0.05
139.0977 C6H11N4+ 2 139.0978 -1.17
140.0403 C6H8N2S+ 1 140.0403 0.01
140.1055 C6H12N4+ 2 140.1056 -1.03
143.0637 C6H11N2S+ 1 143.0637 -0.04
144.035 C5H8N2OS+ 1 144.0352 -1.24
145.0542 C4H9N4S+ 2 145.0542 -0.07
150.066 C7H8N3O+ 1 150.0662 -0.96
152.0818 C7H10N3O+ 1 152.0818 -0.41
153.077 C6H9N4O+ 1 153.0771 -0.66
153.0898 C7H11N3O+ 1 153.0897 0.91
154.0849 C6H10N4O+ 1 154.0849 -0.04
154.0974 C7H12N3O+ 1 154.0975 -0.26
155.0514 C6H9N3S+ 2 155.0512 1.47
155.0637 C7H11N2S+ 1 155.0637 -0.22
156.0592 C6H10N3S+ 2 156.059 1.48
157.0429 C6H9N2OS+ 1 157.043 -0.6
159.0335 C4H7N4OS+ 1 159.0335 0.15
167.0929 C7H11N4O+ 1 167.0927 0.74
169.1082 C7H13N4O+ 1 169.1084 -1.39
170.0744 C7H12N3S+ 1 170.0746 -1.44
171.0586 C7H11N2OS+ 1 171.0587 -0.13
171.0825 C7H13N3S+ 1 171.0825 0.19
172.0661 C7H12N2OS+ 1 172.0665 -2.25
172.0776 C6H12N4S+ 2 172.0777 -0.84
183.0463 C7H9N3OS+ 1 183.0461 0.99
184.054 C7H10N3OS+ 1 184.0539 0.67
185.0743 C8H13N2OS+ 1 185.0743 0.09
186.0822 C8H14N2OS+ 1 186.0821 0.6
187.1012 C7H15N4S+ 1 187.1012 -0.05
198.0698 C8H12N3OS+ 1 198.0696 1.22
200.0729 C7H12N4OS+ 1 200.0726 1.12
215.0961 C8H15N4OS+ 1 215.0961 -0.07
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
53.0023 4161.6 1
55.0542 7252.3 3
56.0494 4513 2
57.0699 267333.3 121
58.04 310672.2 141
58.995 4437.6 2
59.9665 2304.5 1
59.9902 31733.5 14
60.9981 8442.3 3
61.0107 30928.9 14
62.0059 157943.4 71
65.0386 4347.9 1
67.0416 5175.7 2
67.0542 12766.3 5
68.0494 10298.5 4
69.0083 27832.7 12
69.0699 73605.8 33
70.0399 9301.8 4
70.0651 6938.4 3
74.0058 148441.7 67
74.9898 4788.9 2
75.0136 3450.8 1
76.0215 73836.5 33
79.0212 40168.8 18
79.0543 28393.5 12
80.0495 4172.2 1
82.0651 149453.2 68
83.024 25594.8 11
83.0603 2415.8 1
83.0728 4021.4 1
84.0808 630978.4 287
85.0885 8135.1 3
86.0964 6662.8 3
86.99 15357.4 6
87.0012 84198.6 38
88.009 17174 7
89.0168 230456 104
89.0419 66741.3 30
94.0651 15972.6 7
95.0491 6462 2
95.0605 3887.3 1
95.073 3296.6 1
97.0648 194343.2 88
97.076 12281.3 5
98.0589 5574.3 2
99.0917 53679.2 24
103.0577 6221.7 2
104.0277 115315.6 52
108.0682 22642.9 10
109.076 16024.1 7
110.06 43847.6 19
110.0838 3202 1
111.0678 21098.7 9
111.0916 8504.5 3
112.0757 28769.6 13
114.0372 5254.1 2
114.9961 176899.5 80
123.0792 9520.5 4
124.087 13161 5
125.071 7978.5 3
125.0822 10877.7 4
126.0663 5646.5 2
126.1024 5575.5 2
127.0866 23389.9 10
129.0481 8892.5 4
130.0308 3429.1 1
130.0685 45794.2 20
131.0274 64826.1 29
131.0386 209626.2 95
132.0225 12045.5 5
136.0509 5797.8 2
139.0866 20372.9 9
139.0977 11703 5
140.0403 9551.7 4
140.1055 22874.2 10
143.0637 15036.9 6
144.035 6886.1 3
145.0542 206721 94
150.066 8224.3 3
152.0818 5195.1 2
153.077 24339.9 11
153.0898 5119.6 2
154.0849 5747.7 2
154.0974 9099.6 4
155.0514 26696.8 12
155.0637 30477.3 13
156.0592 5701.3 2
157.0429 27235.3 12
159.0335 9933.6 4
167.0929 35630.4 16
169.1082 5644.9 2
170.0744 7498.2 3
171.0586 139655.6 63
171.0825 8479.7 3
172.0661 11385.5 5
172.0776 30221.4 13
183.0463 27815.1 12
184.054 44955.9 20
185.0743 4001.5 1
186.0822 187074.4 85
187.1012 2132976.8 970
198.0698 6379.7 2
200.0729 24833.4 11
215.0961 2195200.8 999
//
