ACCESSION: MSBNK-Eawag-EQ348803
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 360.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512
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$SPLASH: splash10-0udi-0090000000-5ea6d1d4d0f82315c191
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.42
109.0447 C7H6F+ 1 109.0448 -0.59
132.0182 C6H3F3+ 1 132.0181 0.41
141.0144 C7H3F2O+ 1 141.0146 -2.11
144.0183 C7H3F3+ 1 144.0181 1.14
149.021 C6H4F3O+ 1 149.0209 0.9
156.9917 C7H3F2S+ 2 156.9918 -0.53
159.0417 C8H6F3+ 1 159.0416 0.75
160.0131 C7H3F3O+ 1 160.0131 0.18
164.9982 C8H2FO3+ 2 164.9982 -0.42
172.0128 C8H3F3O+ 2 172.0131 -1.75
173.0208 C8H4F3O+ 1 173.0209 -0.5
175.0366 C8H6F3O+ 1 175.0365 0.19
176.9982 C9H2FO3+ 2 176.9982 -0.16
177.0159 C7H4F3O2+ 1 177.0158 0.39
179.0138 C7H6F3S+ 2 179.0137 0.6
188.0079 C8H3F3O2+ 1 188.008 -0.24
189.016 C8H4F3O2+ 2 189.0158 1
192.9932 C9H2FO4+ 2 192.9932 0.24
206.0188 C8H5F3O3+ 3 206.0185 1.07
219.9803 C8H3F3O2S+ 1 219.98 0.97
220.9881 C8H4F3O2S+ 1 220.9879 1.12
250.9985 C9H6F3O3S+ 3 250.9984 0.37
283.0248 C10H10F3O4S+ 2 283.0246 0.63
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
69.0335 1275061.2 8
109.0447 239250.3 1
132.0182 268595.6 1
141.0144 174534.8 1
144.0183 147744.2 1
149.021 735940.5 5
156.9917 294464.2 2
159.0417 1462743.6 10
160.0131 433203.8 2
164.9982 590107.2 4
172.0128 630159.2 4
173.0208 162091 1
175.0366 250215.2 1
176.9982 1472812.5 10
177.0159 1155428 7
179.0138 165553 1
188.0079 299658.6 2
189.016 4118260 28
192.9932 1860488 12
206.0188 1058198.8 7
219.9803 4393492.5 30
220.9881 5314377.5 36
250.9985 144845568 999
283.0248 1084262.4 7
//
