ACCESSION: MSBNK-Eawag-EQ009155
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (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 198.0703
MS$FOCUSED_ION: PRECURSOR_M/Z 198.0707
MS$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: splash10-0a4j-9400000000-339efe4115b5dbd583c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0016 CN2O- 1 56.0016 -0.2
57.9757 CNS- 1 57.9757 -0.23
59.9913 CH2NS- 1 59.9913 0.11
68.0016 C2N2O- 1 68.0016 0.42
69.0095 C2HN2O- 1 69.0094 1.07
70.9836 C2HNS- 1 70.9835 1.01
71.9788 CN2S- 1 71.9788 0.87
71.9914 C2H2NS- 1 71.9913 0.92
81.0345 C5H5O- 1 81.0346 -1.09
87.0022 C2H3N2S- 1 87.0022 -0.26
94.0047 C3N3O- 1 94.0047 -0.27
97.0658 C6H9O- 1 97.0659 -0.4
113.0052 C3H3N3S- 1 113.0053 -0.86
125.9767 C3N3OS- 1 125.9768 -0.13
136.0515 C6H6N3O- 1 136.0516 -0.63
150.067 C7H8N3O- 1 150.0673 -1.7
152.0829 C7H10N3O- 1 152.0829 -0.5
165.0906 C8H11N3O- 1 165.0908 -0.91
168.0236 C6H6N3OS- 1 168.0237 -0.4
182.0394 C7H8N3OS- 1 182.0394 0.29
183.0471 C7H9N3OS- 1 183.0472 -0.28
198.0706 C8H12N3OS- 1 198.0707 -0.08
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0016 1303769.4 28
57.9757 46480444 999
59.9913 953513.6 20
68.0016 16706217 359
69.0095 420837.9 9
70.9836 1084986.2 23
71.9788 5981747.5 128
71.9914 566805.9 12
81.0345 554034.4 11
87.0022 2091024.6 44
94.0047 14114359 303
97.0658 8890429 191
113.0052 133058.2 2
125.9767 282519.8 6
136.0515 9747112 209
150.067 115749.1 2
152.0829 743547.7 15
165.0906 109275.9 2
168.0236 3834369.2 82
182.0394 915317.6 19
183.0471 3783659.8 81
198.0706 27851018 598
//
