ACCESSION: MSBNK-Eawag-EQ348856
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-b652074dbf5786951aa4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0.21
60.9754 CHOS- 1 60.9754 1.32
63.9625 O2S- 1 63.9624 0.96
65.9986 C3NO- 1 65.9985 0.8
67.019 C4H3O- 1 67.0189 1.67
78.986 CH3O2S- 1 78.9859 1.09
90.0349 C6H4N- 1 90.0349 0.08
108.0456 C6H6NO- 1 108.0455 0.67
121.0094 C7H2FO- 1 121.0095 -0.63
145.0093 C9H2FO- 1 145.0095 -1.84
145.0271 C7H4F3- 1 145.0271 0.29
148.0195 C11H2N- 2 148.0193 1.2
159.0427 C8H6F3- 1 159.0427 0.14
161.022 C7H4F3O- 1 161.022 0.35
165.0156 C9H3F2O- 1 165.0157 -0.7
168.0256 C11H3FN- 3 168.0255 0.71
180.0254 C12H3FN- 3 180.0255 -0.34
185.0216 C9H4F3O- 2 185.022 -1.8
188.0503 C14H6N- 1 188.0506 -1.29
249.0412 C13H6F3NO- 2 249.0407 2.02
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0189 5943.4 1
60.9754 16243 3
63.9625 4597142.5 999
65.9986 124701.7 27
67.019 15237.2 3
78.986 848091 184
90.0349 20842.5 4
108.0456 59054.2 12
121.0094 4786.4 1
145.0093 4969.3 1
145.0271 13708.7 2
148.0195 11411.7 2
159.0427 15543.4 3
161.022 17743.8 3
165.0156 4602.1 1
168.0256 10049.6 2
180.0254 5533.4 1
185.0216 5118.3 1
188.0503 6328.6 1
249.0412 7727.5 1
//
