ACCESSION: MSBNK-Eawag-EA009013
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0ac0-9300000000-bc39f73488d0647f38c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.52
58.0399 CH4N3+ 1 58.04 -1.27
59.9902 CH2NS+ 1 59.9902 -1.11
60.998 CH3NS+ 1 60.9981 -0.84
62.0058 CH4NS+ 1 62.0059 -1.07
68.0494 C4H6N+ 1 68.0495 -1.11
69.0084 C2HN2O+ 1 69.0083 0.3
69.0699 C5H9+ 1 69.0699 -0.39
70.0651 C4H8N+ 1 70.0651 -0.22
74.0059 C2H4NS+ 1 74.0059 -0.09
76.0215 C2H6NS+ 1 76.0215 -0.09
82.0651 C5H8N+ 1 82.0651 -0.31
84.0807 C5H10N+ 1 84.0808 -0.31
87.0011 C2H3N2S+ 1 87.0011 -0.41
88.0089 C2H4N2S+ 1 88.009 -1.14
89.0168 C2H5N2S+ 1 89.0168 -0.18
108.0681 C6H8N2+ 1 108.0682 -0.55
109.0761 C6H9N2+ 1 109.076 0.69
125.0707 C6H9N2O+ 1 125.0709 -1.91
125.082 C5H9N4+ 1 125.0822 -1.62
130.0307 C3H6N4S+ 1 130.0308 -0.84
131.0385 C3H7N4S+ 1 131.0386 -0.64
140.0402 C6H8N2S+ 1 140.0403 -0.58
143.0635 C6H11N2S+ 1 143.0637 -1.72
145.054 C4H9N4S+ 1 145.0542 -1.54
156.0588 C6H10N3S+ 1 156.059 -0.99
171.0585 C7H11N2OS+ 1 171.0587 -0.88
172.0777 C6H12N4S+ 1 172.0777 -0.28
184.0539 C7H10N3OS+ 1 184.0539 0
187.1011 C7H15N4S+ 1 187.1012 -0.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0698 68046.2 151
58.0399 169216.8 377
59.9902 171853.8 383
60.998 18294.1 40
62.0058 84129.4 187
68.0494 32194.8 71
69.0084 13480.4 30
69.0699 18283 40
70.0651 11847.4 26
74.0059 448050.3 999
76.0215 7334.4 16
82.0651 32584 72
84.0807 140447.2 313
87.0011 14889 33
88.0089 6503.1 14
89.0168 38147.5 85
108.0681 9727 21
109.0761 5875.8 13
125.0707 8163.1 18
125.082 11004 24
130.0307 17117.3 38
131.0385 109857.6 244
140.0402 8024.3 17
143.0635 7110.7 15
145.054 7135.8 15
156.0588 75297.7 167
171.0585 42524.8 94
172.0777 14330.9 31
184.0539 28133.6 62
187.1011 84807.3 189
//
