ACCESSION: MSBNK-Eawag-EA009011
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-000i-3920000000-40adae6ab630ca8271c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.82
58.0399 CH4N3+ 1 58.04 -0.75
59.9902 CH2NS+ 1 59.9902 -0.77
60.9981 CH3NS+ 1 60.9981 -0.19
62.0059 CH4NS+ 1 62.0059 -0.59
69.0083 C2HN2O+ 1 69.0083 -0.42
69.0699 C5H9+ 1 69.0699 -0.24
70.065 C4H8N+ 1 70.0651 -1.22
74.0059 C2H4NS+ 1 74.0059 0.18
76.0215 C2H6NS+ 1 76.0215 -0.61
82.0652 C5H8N+ 1 82.0651 0.42
84.0808 C5H10N+ 1 84.0808 0.29
87.0011 C2H3N2S+ 1 87.0011 0.05
88.0089 C2H4N2S+ 1 88.009 -0.92
89.0168 C2H5N2S+ 1 89.0168 0.05
97.0648 C6H9O+ 1 97.0648 -0.12
99.0917 C5H11N2+ 1 99.0917 0.56
104.0277 C2H6N3S+ 1 104.0277 0.05
108.0681 C6H8N2+ 1 108.0682 -1.11
110.0601 C6H8NO+ 1 110.06 0.54
114.9961 C3H3N2OS+ 1 114.9961 0
127.0866 C6H11N2O+ 1 127.0866 0.4
130.0686 C6H12NS+ 1 130.0685 0.72
131.0278 C4H7N2OS+ 1 131.0274 3.05
131.0386 C3H7N4S+ 1 131.0386 0.12
139.0863 C7H11N2O+ 1 139.0866 -2.44
140.1059 C6H12N4+ 1 140.1056 1.51
145.0543 C4H9N4S+ 1 145.0542 0.18
153.0772 C6H9N4O+ 1 153.0771 0.93
155.0635 C7H11N2S+ 1 155.0637 -1.58
156.059 C6H10N3S+ 1 156.059 0.23
157.0429 C6H9N2OS+ 1 157.043 -0.77
159.0339 C4H7N4OS+ 1 159.0335 2.4
171.0587 C7H11N2OS+ 1 171.0587 0.06
172.0777 C6H12N4S+ 1 172.0777 -0.05
183.0461 C7H9N3OS+ 1 183.0461 0.3
184.0539 C7H10N3OS+ 1 184.0539 0
186.0821 C8H14N2OS+ 1 186.0821 -0.35
187.1012 C7H15N4S+ 1 187.1012 0.19
215.0963 C8H15N4OS+ 1 215.0961 0.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
57.0698 101761.8 37
58.0399 206293 75
59.9902 83675.6 30
60.9981 16591.7 6
62.0059 109429.1 40
69.0083 33469.5 12
69.0699 60833.4 22
70.065 10369.2 3
74.0059 216549.2 79
76.0215 66301.1 24
82.0652 82691.8 30
84.0808 322361.7 117
87.0011 41907.1 15
88.0089 10917.1 3
89.0168 152959.1 55
97.0648 54681.7 19
99.0917 26252.5 9
104.0277 33459.3 12
108.0681 12236.8 4
110.0601 27993.2 10
114.9961 92214 33
127.0866 23261.6 8
130.0686 12220.8 4
131.0278 32402.7 11
131.0386 445612.2 162
139.0863 13320.1 4
140.1059 16696.7 6
145.0543 123109.9 45
153.0772 11430 4
155.0635 20239.3 7
156.059 38711.8 14
157.0429 17845.3 6
159.0339 11334.3 4
171.0587 240873.7 88
172.0777 58588.6 21
183.0461 20466.6 7
184.0539 85379.8 31
186.0821 95690.9 34
187.1012 2732577.4 999
215.0963 1284253.2 469
//
