ACCESSION: MSBNK-Eawag-EA009014
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 90
CH$NAME: Metribuzin
CH$NAME: 1,2,4-Triazin-5(4H)-one, 4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-
CH$NAME: 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H14N4OS
CH$EXACT_MASS: 214.0883
CH$SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
CH$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: KEGG
C14332
CH$LINK: PUBCHEM
CID:30479
CH$LINK: INCHIKEY
FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28287
CH$LINK: COMPTOX
DTXSID6024204
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-1900000000-5ff807cf745452a00d9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.41
69.0083 C2HN2O+ 1 69.0083 -0.42
69.0699 C5H9+ 1 69.0699 0.34
70.0653 C4H8N+ 1 70.0651 2.49
74.0059 C2H4NS+ 1 74.0059 0.45
76.0216 C2H6NS+ 1 76.0215 0.44
79.0542 C6H7+ 1 79.0542 0.3
82.0651 C5H8N+ 1 82.0651 -0.07
83.024 C3H3N2O+ 1 83.024 -0.11
84.0192 C2H2N3O+ 1 84.0192 -0.45
84.0808 C5H10N+ 1 84.0808 0.17
86.9899 C3H3OS+ 1 86.9899 -0.14
87.0011 C2H3N2S+ 1 87.0011 -0.18
88.009 C2H4N2S+ 1 88.009 0.22
89.0168 C2H5N2S+ 1 89.0168 -0.18
89.042 C4H9S+ 1 89.0419 0.14
94.0652 C6H8N+ 1 94.0651 0.47
97.0648 C6H9O+ 1 97.0648 -0.32
97.076 C5H9N2+ 1 97.076 -0.46
99.0916 C5H11N2+ 1 99.0917 -0.45
103.0576 C5H11S+ 1 103.0576 -0.17
104.0165 C3H6NOS+ 1 104.0165 0.18
104.0277 C2H6N3S+ 1 104.0277 -0.24
109.0759 C6H9N2+ 1 109.076 -0.78
110.06 C6H8NO+ 1 110.06 -0.18
112.0758 C6H10NO+ 1 112.0757 0.71
114.9961 C3H3N2OS+ 1 114.9961 0.26
123.0555 C6H7N2O+ 1 123.0553 1.63
124.0869 C6H10N3+ 1 124.0869 -0.27
125.0709 C6H9N2O+ 1 125.0709 -0.63
130.0685 C6H12NS+ 1 130.0685 0.02
131.0274 C4H7N2OS+ 1 131.0274 0.15
131.0385 C3H7N4S+ 1 131.0386 -0.56
132.0226 C3H6N3OS+ 1 132.0226 0.01
136.0869 C7H10N3+ 1 136.0869 0.05
139.0866 C7H11N2O+ 1 139.0866 -0.21
140.1056 C6H12N4+ 1 140.1056 -0.41
142.0069 C4H4N3OS+ 1 142.007 -0.13
143.0638 C6H11N2S+ 1 143.0637 0.24
145.0543 C4H9N4S+ 1 145.0542 0.25
150.0662 C7H8N3O+ 1 150.0662 0.08
155.0512 C6H9N3S+ 1 155.0512 0.26
155.0635 C7H11N2S+ 1 155.0637 -1.52
157.043 C6H9N2OS+ 1 157.043 0.13
159.0335 C4H7N4OS+ 1 159.0335 0.26
167.0928 C7H11N4O+ 1 167.0927 0.14
169.1083 C7H13N4O+ 1 169.1084 -0.69
171.0587 C7H11N2OS+ 1 171.0587 0.06
172.0665 C7H12N2OS+ 1 172.0665 0.08
172.0782 C6H12N4S+ 1 172.0777 2.74
183.0461 C7H9N3OS+ 1 183.0461 0.19
186.0822 C8H14N2OS+ 1 186.0821 0.56
187.1012 C7H15N4S+ 1 187.1012 0.25
198.0695 C8H12N3OS+ 1 198.0696 -0.4
200.0725 C7H12N4OS+ 1 200.0726 -0.82
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
57.0699 7112.9 2
69.0083 18300.1 5
69.0699 20003.3 5
70.0653 6062.6 1
74.0059 34182.2 9
76.0216 39537.5 11
79.0542 15154.9 4
82.0651 28106.8 8
83.024 32513.6 9
84.0192 11897.5 3
84.0808 166263.8 47
86.9899 42600.1 12
87.0011 61994.5 17
88.009 24346.6 6
89.0168 127220.4 36
89.042 22959.5 6
94.0652 5922.2 1
97.0648 104927.9 30
97.076 18969.4 5
99.0916 12008.4 3
103.0576 33199.5 9
104.0165 22081.5 6
104.0277 17910.4 5
109.0759 11526.7 3
110.06 15929.7 4
112.0758 11861 3
114.9961 407333.9 116
123.0555 5926.4 1
124.0869 13237.7 3
125.0709 10266.8 2
130.0685 108696.4 31
131.0274 613762.4 175
131.0385 37737.3 10
132.0226 53763.5 15
136.0869 14673.5 4
139.0866 29913.1 8
140.1056 50091 14
142.0069 6593.6 1
143.0638 15617.8 4
145.0543 217259.8 62
150.0662 15453.8 4
155.0512 13305.1 3
155.0635 8616 2
157.043 53454.6 15
159.0335 23458.1 6
167.0928 78663 22
169.1083 53149.8 15
171.0587 237115.8 67
172.0665 60562.4 17
172.0782 5037.3 1
183.0461 44759.3 12
186.0822 1204358.6 345
187.1012 3486589.3 999
198.0695 19601.3 5
200.0725 17362.6 4
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