ACCESSION: MSBNK-Eawag-EQ348857
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3488
CH$NAME: Isoxaflutole
CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12F3NO4S
CH$EXACT_MASS: 359.04391
CH$SMILES: O=C(c1c(onc1)C2CC2)c3ccc(cc3S(=O)(=O)C)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
CH$LINK: CAS
141112-29-0
CH$LINK: PUBCHEM
CID:84098
CH$LINK: INCHIKEY
OYIKARCXOQLFHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
75869
CH$LINK: COMPTOX
DTXSID5034723
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.0367
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366
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$SPLASH: splash10-03di-9000000000-48756ff8f6599474e2af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
55.019 C3H3O- 1 55.0189 0.58
60.9755 CHOS- 1 60.9754 1.49
63.9625 O2S- 1 63.9624 1.11
65.9986 C3NO- 1 65.9985 0.8
67.019 C4H3O- 1 67.0189 1.22
73.0085 C6H- 1 73.0084 1.46
74.0038 C5N- 1 74.0036 2.4
78.986 CH3O2S- 1 78.9859 0.96
90.035 C6H4N- 1 90.0349 1.41
93.0147 C6H2F- 1 93.0146 1.49
97.0084 C8H- 1 97.0084 0.79
99.0242 C8H3- 1 99.024 1.88
108.0456 C6H6NO- 1 108.0455 1.41
117.0148 C8H2F- 1 117.0146 1.52
121.0097 C7H2FO- 1 121.0095 1.27
122.0036 C9N- 1 122.0036 -0.19
148.0196 C11H2N- 2 148.0193 1.94
162.0164 C3H8F2O3S- 3 162.0168 -1.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
50.0036 5498.3 1
55.019 5964.1 1
60.9755 16743.2 3
63.9625 4353970 999
65.9986 124267.6 28
67.019 6968.9 1
73.0085 17634.3 4
74.0038 6724.6 1
78.986 168059.9 38
90.035 10175.5 2
93.0147 4633.6 1
97.0084 11282.7 2
99.0242 4541.1 1
108.0456 5026.2 1
117.0148 6019 1
121.0097 6742.8 1
122.0036 9897.6 2
148.0196 11505.9 2
162.0164 4775 1
//
