ACCESSION: MSBNK-Eawag-EQ009154
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0002-4900000000-51f0c2b701f32f698ad7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0016 CN2O- 1 56.0016 -0.74
57.9757 CNS- 1 57.9757 -0.23
59.9914 CH2NS- 1 59.9913 0.61
68.0016 C2N2O- 1 68.0016 0.42
69.0095 C2HN2O- 1 69.0094 1.36
70.9836 C2HNS- 1 70.9835 0.72
71.9788 CN2S- 1 71.9788 0.45
71.9914 C2H2NS- 1 71.9913 0.51
87.0022 C2H3N2S- 1 87.0022 -0.49
94.0046 C3N3O- 1 94.0047 -0.37
97.0658 C6H9O- 1 97.0659 -0.5
113.0053 C3H3N3S- 1 113.0053 -0.06
125.9768 C3N3OS- 1 125.9768 0.27
127.0875 C6H11N2O- 1 127.0877 -1.23
136.0515 C6H6N3O- 1 136.0516 -0.63
152.083 C7H10N3O- 1 152.0829 0.75
156.0487 C7H10NOS- 1 156.0489 -0.76
165.0908 C8H11N3O- 1 165.0908 0.48
168.0237 C6H6N3OS- 1 168.0237 -0.22
182.0393 C7H8N3OS- 1 182.0394 -0.47
183.0471 C7H9N3OS- 1 183.0472 -0.61
198.0707 C8H12N3OS- 1 198.0707 -0.03
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0016 1599900.6 9
57.9757 36554528 206
59.9914 1184237.5 6
68.0016 24117326 136
69.0095 371399 2
70.9836 1420668.6 8
71.9788 2978735 16
71.9914 1413237.5 7
87.0022 2521820.2 14
94.0046 18425930 104
97.0658 11902097 67
113.0053 184548.5 1
125.9768 391847 2
127.0875 606679.2 3
136.0515 10124036 57
152.083 1847186.1 10
156.0487 494702.8 2
165.0908 396949.6 2
168.0237 3451960.8 19
182.0393 691265.3 3
183.0471 10904981 61
198.0707 176791136 999
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