ACCESSION: MSBNK-Eawag-EQ348854
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-01t9-9000000000-838bde6d65ef6fda1c34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9754 CHOS- 1 60.9754 1.32
63.9625 O2S- 1 63.9624 0.96
65.9986 C3NO- 1 65.9985 0.65
67.019 C4H3O- 1 67.0189 1.22
78.986 CH3O2S- 1 78.9859 0.84
85.0295 C4H5O2- 1 85.0295 0.44
90.035 C6H4N- 1 90.0349 1.19
108.0456 C6H6NO- 1 108.0455 1.04
145.0272 C7H4F3- 1 145.0271 0.91
159.0428 C8H6F3- 1 159.0427 0.83
161.0221 C7H4F3O- 1 161.022 0.98
168.0256 C11H3FN- 3 168.0255 0.35
170.0226 C8H3F3N- 2 170.0223 1.66
185.0222 C9H4F3O- 1 185.022 1.34
201.0167 C9H4F3O2- 2 201.0169 -0.78
203.0326 C9H6F3O2- 2 203.0325 0.41
208.0572 C14H7FN- 2 208.0568 1.68
210.0172 C10H3F3NO- 3 210.0172 0.13
213.0171 C10H4F3O2- 2 213.0169 0.76
228.0633 C14H8F2N- 2 228.063 1.01
231.9816 C9H3F3O2S- 1 231.9811 2.05
247.0623 C14H8F3N- 1 247.0614 3.39
248.984 C9H4F3O3S- 1 248.9839 0.67
250.049 C13H7F3NO- 1 250.0485 1.99
251.0327 C13H6F3O2- 1 251.0325 0.73
264.0276 C10H10F2O4S- 2 264.0273 0.85
276.0644 C15H9F3NO- 1 276.0642 0.68
278.0437 C14H7F3NO2- 1 278.0434 0.95
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
60.9754 5729.1 1
63.9625 3270656 976
65.9986 57638.5 17
67.019 18449.2 5
78.986 3346112.2 999
85.0295 6124.2 1
90.035 20521.7 6
108.0456 312604.2 93
145.0272 21343.7 6
159.0428 116600.5 34
161.0221 9280.1 2
168.0256 8034.2 2
170.0226 4491.8 1
185.0222 15466 4
201.0167 7994.7 2
203.0326 4667.8 1
208.0572 6087.1 1
210.0172 5482.2 1
213.0171 6395.8 1
228.0633 20583.6 6
231.9816 4980.9 1
247.0623 8720.9 2
248.984 47410.6 14
250.049 4920.2 1
251.0327 5520.9 1
264.0276 4559.9 1
276.0644 30099.8 8
278.0437 13368.4 3
//
