ACCESSION: MSBNK-Eawag-EQ009103
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 91
CH$NAME: Metribuzin-desamino
CH$NAME: Deaminometribuzin
CH$NAME: 6-tert-butyl-3-(methylthio)-2H-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H13N3OS
CH$EXACT_MASS: 199.27332
CH$SMILES: CC(C)(C)C1=NNC(=NC1=O)SC
CH$IUPAC: InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)
CH$LINK: CAS
35045-02-4
CH$LINK: PUBCHEM
CID:37208
CH$LINK: INCHIKEY
MIWRSUQXSCLDNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33978
CH$LINK: COMPTOX
DTXSID0052839
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 200.085
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0uk9-2970000000-cdb0fc219bc9a3a165e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.47
69.0698 C5H9+ 1 69.0699 -0.68
74.0058 C2H4NS+ 1 74.0059 -1.17
74.9899 C2H3OS+ 1 74.9899 -0.83
82.065 C5H8N+ 1 82.0651 -1.04
84.0807 C5H10N+ 1 84.0808 -0.31
89.0168 C2H5N2S+ 1 89.0168 -0.51
97.0647 C6H9O+ 1 97.0648 -0.53
112.0756 C6H10NO+ 1 112.0757 -0.54
114.9961 C3H3N2OS+ 1 114.9961 0.69
116.0277 C3H6N3S+ 1 116.0277 -0.3
124.0869 C6H10N3+ 1 124.0869 -0.27
126.1026 C6H12N3+ 1 126.1026 0.6
127.0864 C6H11N2O+ 1 127.0866 -1.57
130.0433 C4H8N3S+ 1 130.0433 -0.04
142.0431 C5H8N3S+ 1 142.0433 -1.93
144.0226 C4H6N3OS+ 1 144.0226 -0.34
156.0586 C6H10N3S+ 1 156.059 -2.4
157.0668 C6H11N3S+ 1 157.0668 -0.25
172.0902 C7H14N3S+ 1 172.0903 -0.61
185.0617 C7H11N3OS+ 1 185.0617 0.03
200.0851 C8H14N3OS+ 1 200.0852 -0.5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0699 143684000 223
69.0698 1261742.5 1
74.0058 18518846 28
74.9899 726891.5 1
82.065 1188882.6 1
84.0807 22252064 34
89.0168 33914084 52
97.0647 5535533 8
112.0756 3930195.2 6
114.9961 1819757.5 2
116.0277 101531992 158
124.0869 3382593.2 5
126.1026 1723217 2
127.0864 1711474.2 2
130.0433 17725288 27
142.0431 1393072.8 2
144.0226 10040292 15
156.0586 3081948.8 4
157.0668 45728812 71
172.0902 543628608 846
185.0617 5862406 9
200.0851 641339456 999
//
