ACCESSION: MSBNK-Eawag-EQ348855
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-03di-9000000000-085d5f6b7b66d4f7baa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9755 CHOS- 1 60.9754 1.49
63.9625 O2S- 1 63.9624 0.96
65.9986 C3NO- 1 65.9985 0.65
67.019 C4H3O- 1 67.0189 1.37
78.986 CH3O2S- 1 78.9859 0.96
90.0351 C6H4N- 1 90.0349 1.52
108.0456 C6H6NO- 1 108.0455 1.04
145.0271 C7H4F3- 1 145.0271 0.49
148.0196 C11H2N- 2 148.0193 1.94
159.0429 C8H6F3- 1 159.0427 1.14
161.0221 C7H4F3O- 1 161.022 0.85
165.0157 C9H3F2O- 1 165.0157 -0.15
168.0257 C11H3FN- 3 168.0255 1.07
170.0224 C8H3F3N- 2 170.0223 0.78
185.022 C9H4F3O- 1 185.022 0.09
188.0505 C14H6N- 1 188.0506 -0.39
201.0168 C9H4F3O2- 1 201.0169 -0.54
208.057 C14H7FN- 2 208.0568 0.86
228.0632 C14H8F2N- 2 228.063 0.7
248.9839 C9H4F3O3S- 2 248.9839 0.03
278.0435 C14H7F3NO2- 1 278.0434 0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
60.9755 11351.1 2
63.9625 4519095.5 999
65.9986 110779.1 24
67.019 23019.4 5
78.986 1894934.5 418
90.0351 24483.1 5
108.0456 170830.3 37
145.0271 20803.8 4
148.0196 4622.2 1
159.0429 63325.6 13
161.0221 22063.5 4
165.0157 4806.5 1
168.0257 9128.2 2
170.0224 8356.4 1
185.022 15065.8 3
188.0505 7322.3 1
201.0168 6233.7 1
208.057 4976.4 1
228.0632 5942 1
248.9839 11072.6 2
278.0435 9541.7 2
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