ACCESSION: MSBNK-Eawag-EA009005
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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-3920000000-1cd9c1270ff1d2d09c55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.99
58.0399 CH4N3+ 1 58.04 -0.75
59.9903 CH2NS+ 1 59.9902 0.39
62.0059 CH4NS+ 1 62.0059 -0.27
69.0083 C2HN2O+ 1 69.0083 -1
69.0699 C5H9+ 1 69.0699 0.05
74.0059 C2H4NS+ 1 74.0059 -0.36
76.0215 C2H6NS+ 1 76.0215 -0.88
79.0544 C6H7+ 1 79.0542 2.19
82.0651 C5H8N+ 1 82.0651 -0.07
84.0808 C5H10N+ 1 84.0808 0.17
87.0011 C2H3N2S+ 1 87.0011 -1.1
88.0091 C2H4N2S+ 1 88.009 1.58
89.0168 C2H5N2S+ 1 89.0168 -0.06
97.0648 C6H9O+ 1 97.0648 0.4
99.0915 C5H11N2+ 1 99.0917 -1.97
104.0276 C2H6N3S+ 1 104.0277 -1.2
108.068 C6H8N2+ 1 108.0682 -1.66
110.06 C6H8NO+ 1 110.06 -0.64
114.9961 C3H3N2OS+ 1 114.9961 0.43
130.0689 C6H12NS+ 1 130.0685 3.33
131.0275 C4H7N2OS+ 1 131.0274 1.07
131.0386 C3H7N4S+ 1 131.0386 -0.1
139.0864 C7H11N2O+ 1 139.0866 -1.29
140.1058 C6H12N4+ 1 140.1056 1.01
143.0635 C6H11N2S+ 1 143.0637 -1.51
145.0541 C4H9N4S+ 1 145.0542 -0.78
153.0773 C6H9N4O+ 1 153.0771 1.32
155.0635 C7H11N2S+ 1 155.0637 -1.78
156.0591 C6H10N3S+ 1 156.059 0.48
157.0432 C6H9N2OS+ 1 157.043 1.46
171.0587 C7H11N2OS+ 1 171.0587 0.11
172.0777 C6H12N4S+ 1 172.0777 -0.34
183.0465 C7H9N3OS+ 1 183.0461 2.38
184.0539 C7H10N3OS+ 1 184.0539 0.11
186.0822 C8H14N2OS+ 1 186.0821 0.45
187.1012 C7H15N4S+ 1 187.1012 0.14
215.0954 C8H15N4OS+ 1 215.0961 -3.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
57.0698 124654.8 36
58.0399 300564.7 88
59.9903 101659.8 29
62.0059 116620.4 34
69.0083 33991.6 10
69.0699 57574.8 16
74.0059 285184.9 83
76.0215 83882 24
79.0544 13044.6 3
82.0651 88477 26
84.0808 440906.7 129
87.0011 51242.9 15
88.0091 19534.7 5
89.0168 156080.6 45
97.0648 66708.9 19
99.0915 33295.1 9
104.0276 34878.8 10
108.068 13288.8 3
110.06 28002.1 8
114.9961 87088.6 25
130.0689 15334 4
131.0275 32221.7 9
131.0386 517851.9 152
139.0864 24906.1 7
140.1058 19866.3 5
143.0635 26355.3 7
145.0541 150707.4 44
153.0773 26121.2 7
155.0635 28631.2 8
156.0591 49642.2 14
157.0432 32313.8 9
171.0587 270311.8 79
172.0777 70834.2 20
183.0465 38087 11
184.0539 103897 30
186.0822 149222.8 43
187.1012 3392608.4 999
215.0954 1203372.4 354
//
