ACCESSION: MSBNK-Eawag-EA009012
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-05a9-9800000000-057a7c7692587183822a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.12
58.04 CH4N3+ 1 58.04 -0.06
59.9902 CH2NS+ 1 59.9902 -0.11
60.998 CH3NS+ 1 60.9981 -0.35
62.0059 CH4NS+ 1 62.0059 0.06
68.0495 C4H6N+ 1 68.0495 0.8
69.0084 C2HN2O+ 1 69.0083 0.74
69.0699 C5H9+ 1 69.0699 0.63
74.006 C2H4NS+ 1 74.0059 0.86
76.0217 C2H6NS+ 1 76.0215 1.62
82.0652 C5H8N+ 1 82.0651 0.78
84.0808 C5H10N+ 1 84.0808 0.88
87.0012 C2H3N2S+ 1 87.0011 0.4
88.0089 C2H4N2S+ 1 88.009 -1.26
89.0168 C2H5N2S+ 1 89.0168 0.39
94.0652 C6H8N+ 1 94.0651 0.68
95.0604 C5H7N2+ 1 95.0604 0.37
97.0649 C6H9O+ 1 97.0648 0.6
104.0276 C2H6N3S+ 1 104.0277 -1.2
108.0683 C6H8N2+ 1 108.0682 1.02
109.0758 C6H9N2+ 1 109.076 -1.97
114.9962 C3H3N2OS+ 1 114.9961 0.96
125.0709 C6H9N2O+ 1 125.0709 -0.39
125.0823 C5H9N4+ 1 125.0822 1.18
130.0309 C3H6N4S+ 1 130.0308 1.09
131.0387 C3H7N4S+ 1 131.0386 0.81
140.0403 C6H8N2S+ 1 140.0403 0.35
145.0544 C4H9N4S+ 1 145.0542 1.28
153.0775 C6H9N4O+ 1 153.0771 2.63
155.064 C7H11N2S+ 1 155.0637 1.7
156.0591 C6H10N3S+ 1 156.059 0.93
157.0432 C6H9N2OS+ 1 157.043 0.95
171.0588 C7H11N2OS+ 1 171.0587 0.7
172.0779 C6H12N4S+ 1 172.0777 0.76
183.0463 C7H9N3OS+ 1 183.0461 1.4
184.0539 C7H10N3OS+ 1 184.0539 0.11
186.0823 C8H14N2OS+ 1 186.0821 1.15
187.1013 C7H15N4S+ 1 187.1012 0.41
215.0962 C8H15N4OS+ 1 215.0961 0.56
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57.0699 87660.1 132
58.04 265366.7 401
59.9902 161148.6 243
60.998 15517.7 23
62.0059 113632.1 172
68.0495 23976.2 36
69.0084 12918.7 19
69.0699 42080.3 63
74.006 399823.4 605
76.0217 23674.8 35
82.0652 57085.8 86
84.0808 267278 404
87.0012 23401 35
88.0089 9746.8 14
89.0168 82630.8 125
94.0652 8701.5 13
95.0604 9980.2 15
97.0649 21959.5 33
104.0276 11430.8 17
108.0683 26259.5 39
109.0758 11723.9 17
114.9962 27260.7 41
125.0709 9586.5 14
125.0823 13838.8 20
130.0309 30778.5 46
131.0387 302360.7 457
140.0403 11943.3 18
145.0544 64094.9 97
153.0775 16934.6 25
155.064 12879.6 19
156.0591 97705.8 147
157.0432 15811.3 23
171.0588 142107.4 215
172.0779 38177.8 57
183.0463 11662.7 17
184.0539 65377 98
186.0823 8190.7 12
187.1013 659911.8 999
215.0962 81980.5 124
//
