ACCESSION: MSBNK-Eawag-EQ320959
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 180; 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 3209
CH$NAME: Sulfentrazon
CH$NAME: N-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl)methanesulfonamide
CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H10Cl2F2N4O3S
CH$EXACT_MASS: 385.98187
CH$SMILES: O=S(=O)(Nc2c(Cl)cc(Cl)c(N1/N=C(\N(C1=O)C(F)F)C)c2)C
CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
CH$LINK: CAS
122836-35-5
CH$LINK: CHEBI
9339
CH$LINK: KEGG
C11125
CH$LINK: PUBCHEM
CID:86369
CH$LINK: INCHIKEY
OORLZFUTLGXMEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77887
CH$LINK: COMPTOX
DTXSID6032645
AC$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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.9745
MS$FOCUSED_ION: PRECURSOR_M/Z 384.9746
MS$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: splash10-0229-9000000000-5b631d384d3b3afb6430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.65
62.0037 C4N- 1 62.0036 0.6
63.9625 O2S- 1 63.9624 0.96
65.0145 C3HN2- 1 65.0145 0.28
65.9986 C3NO- 1 65.9985 0.35
66.0098 C2N3- 1 66.0098 0.45
74.0038 C5N- 1 74.0036 2.13
82.0411 C3H4N3- 1 82.0411 0.6
86.0037 C6N- 1 86.0036 0.44
88.0067 C5N2- 1 88.0067 0.49
89.0147 C5HN2- 1 89.0145 2
90.0094 C4N3- 1 90.0098 -3.67
98.0036 C7N- 1 98.0036 -0.13
112.0069 C7N2- 2 112.0067 1.64
113.0147 C7HN2- 2 113.0145 1.22
114.0099 C6N3- 1 114.0098 0.87
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
50.0036 392482.8 185
62.0037 108133.7 51
63.9625 1154883.2 545
65.0145 108143.1 51
65.9986 100742.2 47
66.0098 89228.7 42
74.0038 2115166.5 999
82.0411 130131.7 61
86.0037 172181.9 81
88.0067 110900.8 52
89.0147 86170.7 40
90.0094 27786.5 13
98.0036 142505.9 67
112.0069 132374.7 62
113.0147 27873.9 13
114.0099 31143.3 14
//
