ACCESSION: MSBNK-Eawag-EA009010
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-014r-1690000000-bcbf3eb304d075b63939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.82
58.0399 CH4N3+ 1 58.04 -0.92
59.9903 CH2NS+ 1 59.9902 0.23
62.0059 CH4NS+ 1 62.0059 -0.43
69.0083 C2HN2O+ 1 69.0083 0.16
69.0699 C5H9+ 1 69.0699 -0.24
74.0058 C2H4NS+ 1 74.0059 -0.76
76.0216 C2H6NS+ 1 76.0215 0.44
79.0539 C6H7+ 1 79.0542 -4.01
82.0652 C5H8N+ 1 82.0651 0.3
84.0192 C2H2N3O+ 1 84.0192 -0.22
84.0808 C5H10N+ 1 84.0808 0.05
86.99 C3H3OS+ 1 86.9899 1.13
87.0011 C2H3N2S+ 1 87.0011 -0.18
89.0168 C2H5N2S+ 1 89.0168 0.16
89.0419 C4H9S+ 1 89.0419 -0.42
97.0648 C6H9O+ 1 97.0648 0.4
99.0917 C5H11N2+ 1 99.0917 0.46
103.0579 C5H11S+ 1 103.0576 2.93
104.0276 C2H6N3S+ 1 104.0277 -0.43
110.0602 C6H8NO+ 1 110.06 1.54
114.9961 C3H3N2OS+ 1 114.9961 0.26
130.0685 C6H12NS+ 1 130.0685 0.33
131.0274 C4H7N2OS+ 1 131.0274 0.3
131.0386 C3H7N4S+ 1 131.0386 0.12
139.0864 C7H11N2O+ 1 139.0866 -1.58
140.1054 C6H12N4+ 1 140.1056 -1.41
145.0542 C4H9N4S+ 1 145.0542 0.04
155.0514 C6H9N3S+ 1 155.0512 1.55
155.0636 C7H11N2S+ 1 155.0637 -1.13
157.043 C6H9N2OS+ 1 157.043 -0.32
159.0333 C4H7N4OS+ 1 159.0335 -1.37
167.0926 C7H11N4O+ 1 167.0927 -0.58
171.0588 C7H11N2OS+ 1 171.0587 0.64
172.0669 C7H12N2OS+ 1 172.0665 2.41
183.0462 C7H9N3OS+ 1 183.0461 0.91
184.0539 C7H10N3OS+ 1 184.0539 0.22
186.0822 C8H14N2OS+ 1 186.0821 0.24
187.1013 C7H15N4S+ 1 187.1012 0.35
200.072 C7H12N4OS+ 1 200.0726 -2.97
215.0962 C8H15N4OS+ 1 215.0961 0.29
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
57.0698 76522.2 11
58.0399 87902.5 13
59.9903 12577.2 1
62.0059 37375 5
69.0083 25560.6 3
69.0699 63829.4 9
74.0058 77793.7 11
76.0216 30383.3 4
79.0539 11788.3 1
82.0652 64069.9 9
84.0192 12452.4 1
84.0808 238145 35
86.99 9697.7 1
87.0011 25927.5 3
89.0168 128287.3 19
89.0419 10975.4 1
97.0648 69363.6 10
99.0917 23480.3 3
103.0579 9161.4 1
104.0276 24068.1 3
110.0602 15323.9 2
114.9961 130272.9 19
130.0685 24870.8 3
131.0274 69356.5 10
131.0386 126729.3 18
139.0864 15359.7 2
140.1054 14036.3 2
145.0542 101801.6 15
155.0514 10764.5 1
155.0636 17855.5 2
157.043 28422.6 4
159.0333 10408 1
167.0926 20585 3
171.0588 172182.1 25
172.0669 15957 2
183.0462 17044.3 2
184.0539 29411 4
186.0822 250036.6 37
187.1013 3724031.5 553
200.072 20967.8 3
215.0962 6719872.1 999
//
