ACCESSION: MSBNK-Eawag-EQ009107
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 91
CH$NAME: Metribuzin-desamino
CH$NAME: Deaminometribuzin
CH$NAME: 6-tert-butyl-3-(methylthio)-2H-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H13N3OS
CH$EXACT_MASS: 199.27332
CH$SMILES: CC(C)(C)C1=NNC(=NC1=O)SC
CH$IUPAC: InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)
CH$LINK: CAS
35045-02-4
CH$LINK: PUBCHEM
CID:37208
CH$LINK: INCHIKEY
MIWRSUQXSCLDNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33978
CH$LINK: COMPTOX
DTXSID0052839
AC$INSTRUMENT: Q Exactive Plus 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 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.085
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4u-9600000000-84aff57909c36d6d142e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.31
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.08
55.0291 C2H3N2+ 1 55.0291 0.28
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.08
57.0699 C4H9+ 1 57.0699 0.23
57.9746 CNS+ 1 57.9746 -0.63
58.9824 CHNS+ 1 58.9824 0.48
58.995 C2H3S+ 1 58.995 0.72
59.9664 COS+ 1 59.9664 0.05
59.9902 CH2NS+ 1 59.9902 -0.27
61.0106 C2H5S+ 1 61.0106 -0.45
62.0059 CH4NS+ 1 62.0059 0.22
65.0386 C5H5+ 1 65.0386 0.51
66.0337 C4H4N+ 1 66.0338 -1.45
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 -0.25
67.9893 C3O2+ 1 67.9893 0.28
68.0243 C2H2N3+ 1 68.0243 -0.49
68.0495 C4H6N+ 1 68.0495 -0.08
69.0083 C2HN2O+ 1 69.0083 -0.28
69.0447 C3H5N2+ 1 69.0447 -0.36
69.0573 C4H7N+ 1 69.0573 -0.44
69.0698 C5H9+ 1 69.0699 -0.68
70.04 C2H4N3+ 1 70.04 -0.34
70.0651 C4H8N+ 1 70.0651 -0.22
71.024 C2H3N2O+ 1 71.024 0.15
71.9902 C2H2NS+ 1 71.9902 -0.37
72.9981 C2H3NS+ 1 72.9981 0.53
73.9933 CH2N2S+ 1 73.9933 -0.68
74.0059 C2H4NS+ 1 74.0059 -0.36
75.0011 CH3N2S+ 1 75.0011 -0.74
80.0495 C5H6N+ 1 80.0495 0.18
81.0447 C4H5N2+ 1 81.0447 0.31
82.0524 C4H6N2+ 1 82.0525 -2.31
82.0651 C5H8N+ 1 82.0651 -0.43
83.0603 C4H7N2+ 1 83.0604 -0.54
84.0682 C4H8N2+ 1 84.0682 0.12
84.0808 C5H10N+ 1 84.0808 0.76
84.9855 C2HN2S+ 1 84.9855 0.05
85.9695 C2NOS+ 1 85.9695 0.22
87.0012 C2H3N2S+ 1 87.0011 1.2
89.0168 C2H5N2S+ 1 89.0168 -0.06
94.0399 C4H4N3+ 1 94.04 -0.46
100.0216 C4H6NS+ 1 100.0215 0.43
101.0042 C2H3N3S+ 1 101.0042 0.3
108.0555 C5H6N3+ 1 108.0556 -0.68
110.0712 C5H8N3+ 1 110.0713 -0.4
112.0216 C5H6NS+ 1 112.0215 0.12
114.0121 C3H4N3S+ 1 114.012 0.31
114.0371 C5H8NS+ 1 114.0372 -0.67
115.0198 C3H5N3S+ 1 115.0199 -0.26
115.0325 C4H7N2S+ 1 115.0324 0.65
116.0277 C3H6N3S+ 1 116.0277 0.05
127.0198 C4H5N3S+ 1 127.0199 -0.23
129.0354 C4H7N3S+ 1 129.0355 -1
132.0224 C3H6N3OS+ 1 132.0226 -1.36
140.0278 C5H6N3S+ 1 140.0277 0.82
141.0355 C5H7N3S+ 1 141.0355 -0.14
142.0434 C5H8N3S+ 1 142.0433 0.53
146.0385 C4H8N3OS+ 1 146.0383 1.58
156.059 C6H10N3S+ 1 156.059 0.03
157.0668 C6H11N3S+ 1 157.0668 -0.13
170.0384 C6H8N3OS+ 1 170.0383 0.71
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0022 3646675 51
53.0386 318309.8 4
53.9975 1056400.6 14
54.0338 4668166 65
55.0291 666565.8 9
55.0542 1057860.5 14
56.0495 2146260.8 30
57.0699 51161324 719
57.9746 181832.1 2
58.9824 1131270.8 15
58.995 163999.5 2
59.9664 807441.2 11
59.9902 2560864.8 36
61.0106 1545692.2 21
62.0059 28466156 400
65.0386 200613.9 2
66.0337 222235.7 3
67.0417 3600365 50
67.0542 363438 5
67.9893 944685.1 13
68.0243 3104619.8 43
68.0495 17440262 245
69.0083 1812166.2 25
69.0447 1502197.8 21
69.0573 167635.6 2
69.0698 244273.7 3
70.04 2592466.8 36
70.0651 326090.2 4
71.024 219894.2 3
71.9902 293354.7 4
72.9981 187418.9 2
73.9933 7048730.5 99
74.0059 41006744 576
75.0011 1223238.9 17
80.0495 354555.9 4
81.0447 217417.1 3
82.0524 214038.4 3
82.0651 231217.8 3
83.0603 11935806 167
84.0682 9978779 140
84.0808 847345.8 11
84.9855 280256.2 3
85.9695 334283.4 4
87.0012 336321.5 4
89.0168 71019480 999
94.0399 251557.9 3
100.0216 880633.4 12
101.0042 50957136 716
108.0555 1474346.5 20
110.0712 1444679.5 20
112.0216 257561.9 3
114.0121 987256.1 13
114.0371 511332.8 7
115.0198 1776415.2 24
115.0325 300464.5 4
116.0277 11362429 159
127.0198 4861490 68
129.0354 272330.2 3
132.0224 1319158.2 18
140.0278 800083.2 11
141.0355 10862633 152
142.0434 58502664 822
146.0385 616635.4 8
156.059 57944332 815
157.0668 3149887 44
170.0384 252565.6 3
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