ACCESSION: MSBNK-Eawag-EA009001
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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-1900000000-781175fe463fa53c80b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0084 C2HN2O+ 1 69.0083 0.59
69.0696 C5H9+ 1 69.0699 -3.72
74.006 C2H4NS+ 1 74.0059 0.86
76.0216 C2H6NS+ 1 76.0215 0.7
79.054 C6H7+ 1 79.0542 -3.25
82.0653 C5H8N+ 1 82.0651 2.61
83.0239 C3H3N2O+ 1 83.024 -0.71
84.0195 C2H2N3O+ 1 84.0192 2.52
84.0808 C5H10N+ 1 84.0808 -0.07
86.9899 C3H3OS+ 1 86.9899 0.21
87.0011 C2H3N2S+ 1 87.0011 -0.52
88.0091 C2H4N2S+ 1 88.009 1.93
89.0168 C2H5N2S+ 1 89.0168 0.05
89.0419 C4H9S+ 1 89.0419 -0.54
94.0653 C6H8N+ 1 94.0651 1.64
95.0606 C5H7N2+ 1 95.0604 2.06
97.0648 C6H9O+ 1 97.0648 -0.32
97.0758 C5H9N2+ 1 97.076 -2.21
99.0918 C5H11N2+ 1 99.0917 0.96
103.0576 C5H11S+ 1 103.0576 -0.46
104.0163 C3H6NOS+ 1 104.0165 -1.17
104.0278 C2H6N3S+ 1 104.0277 1.11
109.0758 C6H9N2+ 1 109.076 -1.79
112.0756 C6H10NO+ 1 112.0757 -1.16
114.996 C3H3N2OS+ 1 114.9961 -0.09
124.0869 C6H10N3+ 1 124.0869 -0.19
125.0712 C6H9N2O+ 1 125.0709 2.4
130.0684 C6H12NS+ 1 130.0685 -0.44
131.0274 C4H7N2OS+ 1 131.0274 -0.08
131.0388 C3H7N4S+ 1 131.0386 1.88
132.0226 C3H6N3OS+ 1 132.0226 -0.07
136.0875 C7H10N3+ 1 136.0869 4.01
139.0868 C7H11N2O+ 1 139.0866 1.3
140.1056 C6H12N4+ 1 140.1056 -0.48
142.007 C4H4N3OS+ 1 142.007 0.22
145.0543 C4H9N4S+ 1 145.0542 0.25
150.0661 C7H8N3O+ 1 150.0662 -0.66
155.0505 C6H9N3S+ 1 155.0512 -4.64
155.0639 C7H11N2S+ 1 155.0637 0.67
157.0432 C6H9N2OS+ 1 157.043 1.02
159.0329 C4H7N4OS+ 1 159.0335 -3.95
167.0925 C7H11N4O+ 1 167.0927 -1.12
169.1086 C7H13N4O+ 1 169.1084 0.96
171.0586 C7H11N2OS+ 1 171.0587 -0.41
172.0666 C7H12N2OS+ 1 172.0665 0.55
183.0461 C7H9N3OS+ 1 183.0461 -0.02
186.0822 C8H14N2OS+ 1 186.0821 0.24
187.1012 C7H15N4S+ 1 187.1012 0.14
198.0693 C8H12N3OS+ 1 198.0696 -1.16
200.0731 C7H12N4OS+ 1 200.0726 2.23
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
69.0084 30008.6 5
69.0696 49176.5 8
74.006 72996.6 13
76.0216 52115.3 9
79.054 28485.2 5
82.0653 45072.8 8
83.0239 52849.3 9
84.0195 27056.3 4
84.0808 270589.4 49
86.9899 70927.2 12
87.0011 92001.9 16
88.0091 25913.8 4
89.0168 229207.1 41
89.0419 54822.3 10
94.0653 16386.5 2
95.0606 17463.1 3
97.0648 181140.8 33
97.0758 26565 4
99.0918 26587.7 4
103.0576 52289.4 9
104.0163 43080.7 7
104.0278 22276.7 4
109.0758 27323.3 4
112.0756 23543.7 4
114.996 614658.3 112
124.0869 34290 6
125.0712 27885.7 5
130.0684 171567.3 31
131.0274 1046518.6 191
131.0388 60843.3 11
132.0226 75866.9 13
136.0875 24741.3 4
139.0868 42781.8 7
140.1056 86540.1 15
142.007 14590 2
145.0543 337873 61
150.0661 26461 4
155.0505 18237.9 3
155.0639 19443.8 3
157.0432 83788.4 15
159.0329 37609.5 6
167.0925 136904.4 25
169.1086 79094.8 14
171.0586 394841.4 72
172.0666 117992 21
183.0461 50314.8 9
186.0822 1945051.1 355
187.1012 5465236.6 999
198.0693 30699.3 5
200.0731 20237.9 3
//
