ACCESSION: MSBNK-Eawag-EA009004
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-014r-1690000000-e671a3b67b8ebc4b4e03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.34
58.04 CH4N3+ 1 58.04 0.28
59.9903 CH2NS+ 1 59.9902 1.39
62.0059 CH4NS+ 1 62.0059 -0.75
69.0082 C2HN2O+ 1 69.0083 -1.58
69.0699 C5H9+ 1 69.0699 0.19
74.0059 C2H4NS+ 1 74.0059 0.59
76.0216 C2H6NS+ 1 76.0215 0.04
82.0652 C5H8N+ 1 82.0651 0.91
84.0189 C2H2N3O+ 1 84.0192 -4.02
84.0808 C5H10N+ 1 84.0808 0.41
87.0012 C2H3N2S+ 1 87.0011 0.74
89.0168 C2H5N2S+ 1 89.0168 0.16
89.0415 C4H9S+ 1 89.0419 -4.58
97.0649 C6H9O+ 1 97.0648 1.22
99.0917 C5H11N2+ 1 99.0917 -0.05
104.0276 C2H6N3S+ 1 104.0277 -0.43
114.996 C3H3N2OS+ 1 114.9961 -0.18
127.0868 C6H11N2O+ 1 127.0866 1.34
130.068 C6H12NS+ 1 130.0685 -3.97
131.0275 C4H7N2OS+ 1 131.0274 1.37
131.0386 C3H7N4S+ 1 131.0386 -0.26
132.0228 C3H6N3OS+ 1 132.0226 1.07
139.0867 C7H11N2O+ 1 139.0866 0.72
140.1053 C6H12N4+ 1 140.1056 -2.55
145.0542 C4H9N4S+ 1 145.0542 -0.3
155.0635 C7H11N2S+ 1 155.0637 -1.52
159.0333 C4H7N4OS+ 1 159.0335 -1.5
167.0933 C7H11N4O+ 1 167.0927 3.07
171.0589 C7H11N2OS+ 1 171.0587 1.11
183.0461 C7H9N3OS+ 1 183.0461 0.19
184.0544 C7H10N3OS+ 1 184.0539 2.83
186.0823 C8H14N2OS+ 1 186.0821 0.78
187.1014 C7H15N4S+ 1 187.1012 0.89
200.072 C7H12N4OS+ 1 200.0726 -3.02
215.0964 C8H15N4OS+ 1 215.0961 1.26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
57.0698 91329.1 11
58.04 104817.1 12
59.9903 15814.4 1
62.0059 47441.9 5
69.0082 23340.6 2
69.0699 60089.5 7
74.0059 93525.4 11
76.0216 43331.2 5
82.0652 59973.1 7
84.0189 13337.9 1
84.0808 263677.7 32
87.0012 31697.1 3
89.0168 134923 16
89.0415 18447.4 2
97.0649 70139.9 8
99.0917 21126.9 2
104.0276 24864 3
114.996 115222.8 14
127.0868 16558 2
130.068 44185.7 5
131.0275 103426.2 12
131.0386 150411.6 18
132.0228 15831.9 1
139.0867 18783.6 2
140.1053 23473.6 2
145.0542 117940.1 14
155.0635 27622.9 3
159.0333 14697.8 1
167.0933 20572.7 2
171.0589 193234.7 23
183.0461 21195.1 2
184.0544 36047.7 4
186.0823 288621.8 35
187.1014 4321352.5 532
200.072 29090 3
215.0964 8113983.2 999
//
