ACCESSION: MSBNK-Eawag-EQ320958
RECORD_TITLE: Sulfentrazon; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-03k9-9100000000-3ade0badd8da34535e72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
62.0037 C4N- 1 62.0036 0.76
63.9625 O2S- 1 63.9624 0.64
65.0145 C3HN2- 1 65.0145 0.13
65.9985 C3NO- 1 65.9985 -0.26
71.0053 C2FN2- 1 71.0051 2.68
74.0038 C5N- 1 74.0036 1.99
82.0411 C3H4N3- 1 82.0411 0.84
86.0037 C6N- 1 86.0036 1.25
88.0067 C5N2- 1 88.0067 -0.07
88.0193 C6H2N- 2 88.0193 -0.14
89.0145 C5HN2- 1 89.0145 -0.58
89.9985 C5NO- 1 89.9985 0.03
90.0099 C4N3- 1 90.0098 1.22
98.0037 C7N- 1 98.0036 0.69
100.0067 C6N2- 1 100.0067 0.23
101.0144 C6HN2- 1 101.0145 -0.71
112.0067 C7N2- 1 112.0067 0.39
113.0146 C7HN2- 1 113.0145 1.05
114.01 C6N3- 2 114.0098 1.75
115.0304 C7H3N2- 2 115.0302 1.9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
50.0036 276658.9 202
62.0037 33233.1 24
63.9625 1265260 927
65.0145 122376.7 89
65.9985 83772.9 61
71.0053 94886.5 69
74.0038 1363290 999
82.0411 332862.2 243
86.0037 198090 145
88.0067 137802.8 100
88.0193 119997.1 87
89.0145 172473.4 126
89.9985 100894.5 73
90.0099 34811.9 25
98.0037 143363.9 105
100.0067 35073.4 25
101.0144 102687.2 75
112.0067 352183.3 258
113.0146 121038.6 88
114.01 88151.8 64
115.0304 32897.8 24
//
