ACCESSION: MSBNK-Eawag-EQ009106
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a4r-8900000000-2963d69118cc4c3040b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 -0.47
55.0542 C4H7+ 1 55.0542 -1.03
56.0495 C3H6N+ 1 56.0495 -0.1
57.0699 C4H9+ 1 57.0699 -0.12
58.0651 C3H8N+ 1 58.0651 -0.44
59.9665 COS+ 1 59.9664 0.72
59.9903 CH2NS+ 1 59.9902 0.06
61.0106 C2H5S+ 1 61.0106 -0.29
62.0059 CH4NS+ 1 62.0059 -0.11
67.0416 C4H5N+ 1 67.0417 -0.16
67.0542 C5H7+ 1 67.0542 -0.4
67.9892 C3O2+ 1 67.9893 -1.04
68.0243 C2H2N3+ 1 68.0243 -0.79
68.0495 C4H6N+ 1 68.0495 -0.23
69.0083 C2HN2O+ 1 69.0083 -0.86
69.0447 C3H5N2+ 1 69.0447 -0.65
69.0699 C5H9+ 1 69.0699 -0.39
70.04 C2H4N3+ 1 70.04 -0.34
70.0652 C4H8N+ 1 70.0651 0.78
73.9932 CH2N2S+ 1 73.9933 -1.22
74.0059 C2H4NS+ 1 74.0059 -0.49
74.9899 C2H3OS+ 1 74.9899 -0.56
80.0495 C5H6N+ 1 80.0495 0.55
82.065 C5H8N+ 1 82.0651 -0.92
83.0604 C4H7N2+ 1 83.0604 -0.06
84.0682 C4H8N2+ 1 84.0682 -0.47
84.0808 C5H10N+ 1 84.0808 -0.07
89.0168 C2H5N2S+ 1 89.0168 -0.29
97.0649 C6H9O+ 1 97.0648 0.81
101.0042 C2H3N3S+ 1 101.0042 0.2
108.0555 C5H6N3+ 1 108.0556 -1.42
110.0713 C5H8N3+ 1 110.0713 0.42
114.0121 C3H4N3S+ 1 114.012 0.22
114.0372 C5H8NS+ 1 114.0372 0.03
115.0199 C3H5N3S+ 1 115.0199 0.35
115.0326 C4H7N2S+ 1 115.0324 0.91
116.0277 C3H6N3S+ 1 116.0277 0.05
124.0871 C6H10N3+ 1 124.0869 1.26
126.1025 C6H12N3+ 1 126.1026 -0.19
127.0198 C4H5N3S+ 1 127.0199 -0.39
129.0355 C4H7N3S+ 1 129.0355 -0.31
130.0433 C4H8N3S+ 1 130.0433 -0.19
132.0229 C3H6N3OS+ 1 132.0226 1.82
141.0354 C5H7N3S+ 1 141.0355 -0.78
142.0434 C5H8N3S+ 1 142.0433 0.39
156.059 C6H10N3S+ 1 156.059 -0.09
157.0668 C6H11N3S+ 1 157.0668 0.13
170.0385 C6H8N3OS+ 1 170.0383 1.18
172.0903 C7H14N3S+ 1 172.0903 -0.14
185.0619 C7H11N3OS+ 1 185.0617 1.17
200.0856 C8H14N3OS+ 1 200.0852 1.95
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0022 2400496.2 13
53.9975 1122238.9 6
54.0338 836200.3 4
55.0542 298536.6 1
56.0495 775950.2 4
57.0699 121782584 667
58.0651 772346.6 4
59.9665 262160.2 1
59.9903 567038.2 3
61.0106 1752080.2 9
62.0059 27429834 150
67.0416 392288.3 2
67.0542 885645 4
67.9892 1145377.6 6
68.0243 2953483.8 16
68.0495 5301863.5 29
69.0083 1218854.6 6
69.0447 198132.7 1
69.0699 2587100 14
70.04 2836692.5 15
70.0652 628901.6 3
73.9932 2235227 12
74.0059 39215212 214
74.9899 334856.6 1
80.0495 227707.5 1
82.065 392109.4 2
83.0604 2683173.5 14
84.0682 3129498.2 17
84.0808 6943387.5 38
89.0168 182302496 999
97.0649 231852.9 1
101.0042 31150444 170
108.0555 220359.6 1
110.0713 1459578.5 7
114.0121 307511 1
114.0372 242332.8 1
115.0199 3783820.8 20
115.0326 227032 1
116.0277 98452144 539
124.0871 277865.9 1
126.1025 990311.4 5
127.0198 709053.4 3
129.0355 1207709.9 6
130.0433 1678966 9
132.0229 195939.3 1
141.0354 2036745.1 11
142.0434 104231728 571
156.059 97718184 535
157.0668 52472128 287
170.0385 2188156.5 11
172.0903 19414102 106
185.0619 255859 1
200.0856 349024.9 1
//
