ACCESSION: MSBNK-Eawag-EQ009108
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0fk9-9300000000-792eec5debc4aebf1664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 0.93
54.0338 C3H4N+ 1 54.0338 0.08
55.029 C2H3N2+ 1 55.0291 -0.45
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.26
57.0699 C4H9+ 1 57.0699 -0.12
58.065 C3H8N+ 1 58.0651 -1.48
58.9824 CHNS+ 1 58.9824 -0.36
58.9949 C2H3S+ 1 58.995 -0.97
59.9664 COS+ 1 59.9664 -0.28
59.9902 CH2NS+ 1 59.9902 -0.27
61.0107 C2H5S+ 1 61.0106 0.37
62.0059 CH4NS+ 1 62.0059 0.06
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 -0.39
67.0291 C3H3N2+ 1 67.0291 0.68
67.0417 C4H5N+ 1 67.0417 0.29
67.9892 C3O2+ 1 67.9893 -0.6
68.0243 C2H2N3+ 1 68.0243 0.24
68.0495 C4H6N+ 1 68.0495 -0.23
69.0083 C2HN2O+ 1 69.0083 -0.28
69.0447 C3H5N2+ 1 69.0447 -0.5
69.0573 C4H7N+ 1 69.0573 -0.44
70.04 C2H4N3+ 1 70.04 0.38
70.065 C4H8N+ 1 70.0651 -1.22
71.9902 C2H2NS+ 1 71.9902 -0.92
72.998 C2H3NS+ 1 72.9981 -0.57
73.9933 CH2N2S+ 1 73.9933 -0.55
74.0059 C2H4NS+ 1 74.0059 -0.36
75.0011 CH3N2S+ 1 75.0011 -0.07
78.0086 C3N3+ 1 78.0087 -1.07
80.0494 C5H6N+ 1 80.0495 -0.44
81.0447 C4H5N2+ 1 81.0447 -0.06
82.0525 C4H6N2+ 1 82.0525 0
82.065 C5H8N+ 1 82.0651 -0.92
83.0603 C4H7N2+ 1 83.0604 -0.42
84.0682 C4H8N2+ 1 84.0682 0
84.9855 C2HN2S+ 1 84.9855 0.17
85.9695 C2NOS+ 1 85.9695 0.1
89.0168 C2H5N2S+ 1 89.0168 -0.06
94.04 C4H4N3+ 1 94.04 0.49
98.0056 C4H4NS+ 1 98.0059 -2.72
100.0216 C4H6NS+ 1 100.0215 0.13
101.0042 C2H3N3S+ 1 101.0042 0.3
108.0555 C5H6N3+ 1 108.0556 -1.33
110.0713 C5H8N3+ 1 110.0713 0.51
112.0216 C5H6NS+ 1 112.0215 0.03
114.0121 C3H4N3S+ 1 114.012 0.84
115.0199 C3H5N3S+ 1 115.0199 0.35
116.0277 C3H6N3S+ 1 116.0277 0.05
126.0124 C4H4N3S+ 1 126.012 3.14
127.0199 C4H5N3S+ 1 127.0199 0
132.0226 C3H6N3OS+ 1 132.0226 0.31
140.0276 C5H6N3S+ 1 140.0277 -0.39
141.0355 C5H7N3S+ 1 141.0355 -0.14
142.0434 C5H8N3S+ 1 142.0433 0.18
146.0385 C4H8N3OS+ 1 146.0383 1.37
156.059 C6H10N3S+ 1 156.059 0.1
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
52.0182 157820.4 5
53.0022 3872114.5 135
53.0386 1383254.2 48
53.9975 1134560.6 39
54.0338 4845743 169
55.029 491816.2 17
55.0542 721504.1 25
56.0495 2000853.4 69
57.0699 12010284 419
58.065 167666.4 5
58.9824 2229791 77
58.9949 184485.9 6
59.9664 1164740.9 40
59.9902 4268370 149
61.0107 750767.7 26
62.0059 13365623 466
65.0386 153727.2 5
66.0338 569987.6 19
67.0291 226588.6 7
67.0417 3573355 124
67.9892 1245041.8 43
68.0243 2626780 91
68.0495 15850033 553
69.0083 2318647 80
69.0447 2513345 87
69.0573 731413.8 25
70.04 1402936.4 48
70.065 196656.9 6
71.9902 718046.7 25
72.998 141074.4 4
73.9933 12334123 430
74.0059 27500786 960
75.0011 809834 28
78.0086 164206.4 5
80.0494 309002.8 10
81.0447 589902.3 20
82.0525 1004117.2 35
82.065 218166.5 7
83.0603 11226060 391
84.0682 3476556 121
84.9855 734019.4 25
85.9695 684822.1 23
89.0168 13187300 460
94.04 143438.8 5
98.0056 312240.3 10
100.0216 218551.9 7
101.0042 28617008 999
108.0555 1257540.9 43
110.0713 675425.4 23
112.0216 1163303 40
114.0121 627531.9 21
115.0199 544941.7 19
116.0277 1046985.4 36
126.0124 409114.6 14
127.0199 4677765 163
132.0226 224700.4 7
140.0276 1763331 61
141.0355 9068770 316
142.0434 8322556 290
146.0385 261773.6 9
156.059 7086675.5 247
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