ACCESSION: MSBNK-LCSB-LU064406
RECORD_TITLE: Metribuzin; 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 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 7922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7921
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.295 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13127466
MS$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$SPLASH: splash10-0a4i-9100000000-27520d8ebeed2819ef0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.74
53.0386 C4H5+ 1 53.0386 0.15
53.9974 C2NO+ 1 53.9974 -1.12
55.0291 C2H3N2+ 1 55.0291 0.06
55.0542 C4H7+ 1 55.0542 -0.53
56.0495 C3H6N+ 1 56.0495 -0.24
57.0699 C4H9+ 1 57.0699 0.27
58.04 CH4N3+ 1 58.04 0.11
58.9823 CHNS+ 1 58.9824 -1.4
58.9951 C2H3S+ 1 58.995 1.01
59.024 CH3N2O+ 1 59.024 0.24
59.9903 CH2NS+ 1 59.9902 0.18
60.9981 CH3NS+ 1 60.9981 0.03
61.0107 C2H5S+ 1 61.0106 0.05
62.0059 CH4NS+ 1 62.0059 0.13
63.0138 CH5NS+ 1 63.0137 0.72
63.9977 CH4OS+ 1 63.9977 -0.52
65.0385 C5H5+ 1 65.0386 -0.61
67.0416 C4H5N+ 1 67.0417 -0.55
67.0542 C5H7+ 1 67.0542 -0.93
68.0243 C2H2N3+ 1 68.0243 0.16
68.0495 C4H6N+ 1 68.0495 -0.36
69.0083 C2HN2O+ 1 69.0083 -0.35
69.0573 C4H7N+ 1 69.0573 0.38
69.0699 C5H9+ 1 69.0699 -0.33
70.0399 C2H4N3+ 1 70.04 -0.56
70.0651 C4H8N+ 1 70.0651 0.12
72.998 C2H3NS+ 1 72.9981 -0.69
74.0059 C2H4NS+ 1 74.0059 -0.43
74.99 C2H3OS+ 1 74.9899 0.64
75.0011 CH3N2S+ 1 75.0011 -0.11
75.0138 C2H5NS+ 1 75.0137 0.67
76.0215 C2H6NS+ 1 76.0215 -0.56
77.0168 CH5N2S+ 1 77.0168 0.45
79.0212 C2H7OS+ 1 79.0212 0.11
80.0495 C5H6N+ 1 80.0495 0.46
81.0574 C5H7N+ 1 81.0573 0.62
82.0413 C5H6O+ 1 82.0413 0.17
82.0651 C5H8N+ 1 82.0651 -0.18
83.0491 C5H7O+ 1 83.0491 -0.06
83.0604 C4H7N2+ 1 83.0604 0.27
83.073 C5H9N+ 1 83.073 1.16
84.0808 C5H10N+ 1 84.0808 0.46
85.0886 C5H11N+ 1 85.0886 -0.14
86.99 C3H3OS+ 1 86.9899 1.46
87.0012 C2H3N2S+ 1 87.0011 0.55
88.009 C2H4N2S+ 1 88.009 0.04
89.0168 C2H5N2S+ 1 89.0168 0.23
92.0495 C6H6N+ 1 92.0495 0.65
94.0652 C6H8N+ 1 94.0651 0.84
95.0493 C6H7O+ 1 95.0491 1.47
95.0604 C5H7N2+ 1 95.0604 0.63
96.0445 C5H6NO+ 1 96.0444 1.43
96.0684 C5H8N2+ 1 96.0682 2.56
97.0649 C6H9O+ 2 97.0648 0.85
97.0759 C5H9N2+ 1 97.076 -0.83
99.0667 C3H7N4+ 2 99.0665 1.46
99.0917 C5H11N2+ 1 99.0917 0.48
101.0168 C3H5N2S+ 1 101.0168 0.44
104.0276 C2H6N3S+ 2 104.0277 -0.98
104.0495 C7H6N+ 1 104.0495 -0.02
105.0448 C6H5N2+ 1 105.0447 0.99
107.0603 C6H7N2+ 1 107.0604 -0.88
108.0682 C6H8N2+ 1 108.0682 -0.34
109.0635 C5H7N3+ 2 109.0634 0.91
109.076 C6H9N2+ 1 109.076 0.12
110.0602 C6H8NO+ 2 110.06 1.17
111.0553 C5H7N2O+ 1 111.0553 0.4
111.0918 C6H11N2+ 1 111.0917 1.49
114.0372 C5H8NS+ 1 114.0372 0.38
114.996 C3H3N2OS+ 1 114.9961 -0.48
115.0199 C3H5N3S+ 2 115.0199 0.4
116.0152 C2H4N4S+ 2 116.0151 0.85
122.0714 C6H8N3+ 2 122.0713 1.42
123.0553 C6H7N2O+ 1 123.0553 0.49
123.0793 C6H9N3+ 2 123.0791 2
124.0632 C6H8N2O+ 1 124.0631 0.46
125.0714 C6H9N2O+ 1 125.0709 3.9
125.0823 C5H9N4+ 2 125.0822 0.95
128.0275 C4H6N3S+ 2 128.0277 -1.41
130.0308 C3H6N4S+ 2 130.0308 0.32
131.0386 C3H7N4S+ 2 131.0386 0.34
137.0583 C6H7N3O+ 1 137.0584 -0.4
139.0326 C6H7N2S+ 1 139.0324 1.31
140.0403 C6H8N2S+ 1 140.0403 0.01
143.0639 C6H11N2S+ 1 143.0637 0.81
145.0542 C4H9N4S+ 2 145.0542 0.03
153.0771 C6H9N4O+ 1 153.0771 0.04
154.0434 C6H8N3S+ 2 154.0433 0.67
155.0513 C6H9N3S+ 2 155.0512 0.98
155.0638 C7H11N2S+ 1 155.0637 0.57
156.059 C6H10N3S+ 2 156.059 -0.08
157.0431 C6H9N2OS+ 1 157.043 0.46
171.0587 C7H11N2OS+ 1 171.0587 0.22
172.078 C6H12N4S+ 2 172.0777 1.46
182.0381 C7H8N3OS+ 1 182.0383 -0.79
184.0539 C7H10N3OS+ 1 184.0539 -0.08
187.1016 C7H15N4S+ 1 187.1012 2.15
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
53.0022 22648.6 41
53.0386 7426.9 13
53.9974 2407.7 4
55.0291 8475.1 15
55.0542 16688.6 30
56.0495 12283.1 22
57.0699 378021.7 697
58.04 426255.7 786
58.9823 3360 6
58.9951 6836.6 12
59.024 2787.9 5
59.9903 438543.8 809
60.9981 42751 78
61.0107 24286.8 44
62.0059 280123.2 517
63.0138 2915.3 5
63.9977 10718 19
65.0385 28536.5 52
67.0416 55175.5 101
67.0542 29686.3 54
68.0243 5806.2 10
68.0495 95175.5 175
69.0083 31877.2 58
69.0573 6824.9 12
69.0699 68749 126
70.0399 8057.3 14
70.0651 25850.9 47
72.998 2809.9 5
74.0059 541150.2 999
74.99 5311.9 9
75.0011 4851 8
75.0138 2779.4 5
76.0215 11656.1 21
77.0168 3436.2 6
79.0212 39594.1 73
80.0495 25614.9 47
81.0574 14551.2 26
82.0413 2665.9 4
82.0651 40234.7 74
83.0491 13788.8 25
83.0604 8737.3 16
83.073 2722.5 5
84.0808 213417 393
85.0886 3530.4 6
86.99 2405.1 4
87.0012 25986.6 47
88.009 17339.5 32
89.0168 74888.8 138
92.0495 5630.4 10
94.0652 7731.3 14
95.0493 5244.5 9
95.0604 19815 36
96.0445 13995.9 25
96.0684 3444.6 6
97.0649 12353.1 22
97.0759 3138.5 5
99.0667 2860.6 5
99.0917 6026.3 11
101.0168 2243.4 4
104.0276 4188.9 7
104.0495 7636.8 14
105.0448 3207.9 5
107.0603 4851.9 8
108.0682 13431.7 24
109.0635 2250.1 4
109.076 10033.2 18
110.0602 8311 15
111.0553 3792.8 7
111.0918 2272.5 4
114.0372 11562.1 21
114.996 9727.1 17
115.0199 3357 6
116.0152 11781.2 21
122.0714 2914.8 5
123.0553 8327.5 15
123.0793 4283.9 7
124.0632 5387 9
125.0714 2361.4 4
125.0823 9067 16
128.0275 2762.9 5
130.0308 19263.9 35
131.0386 50282.3 92
137.0583 2582.7 4
139.0326 5509.5 10
140.0403 11527.8 21
143.0639 5544.8 10
145.0542 14082.1 25
153.0771 5377.5 9
154.0434 5122 9
155.0513 3569.6 6
155.0638 4249.2 7
156.059 50033.4 92
157.0431 5102.1 9
171.0587 21645.5 39
172.078 4828.2 8
182.0381 2920 5
184.0539 12074.8 22
187.1016 11308.6 20
//
