ACCESSION: MSBNK-Eawag-EQ348804
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 8.7 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$SPLASH: splash10-0udi-0790000000-79103ab1eea6c3f63cd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
62.9899 CH3OS+ 1 62.9899 0.28
69.0335 C4H5O+ 1 69.0335 0.27
78.9848 CH3O2S+ 1 78.9848 -0.85
83.0292 C5H4F+ 1 83.0292 0.18
97.0106 C5H5S+ 1 97.0106 0.02
101.0198 C5H3F2+ 1 101.0197 0.66
108.0028 C6H4S+ 1 108.0028 -0.21
109.0449 C7H6F+ 1 109.0448 0.69
110.0161 C6H3FO+ 1 110.0162 -1.77
112.0319 C6H5FO+ 1 112.0319 0.41
115.0013 C5H4FS+ 1 115.0012 0.38
115.0354 C6H5F2+ 1 115.0354 0.15
120.0182 C5H3F3+ 1 120.0181 0.28
121.026 C5H4F3+ 1 121.026 0.24
127.0355 C7H5F2+ 1 127.0354 0.68
129.0146 C6H3F2O+ 1 129.0146 -0.37
132.0182 C6H3F3+ 1 132.0181 0.63
133.026 C6H4F3+ 1 133.026 0.29
139.0013 C7H4FS+ 1 139.0012 0.75
139.0355 C8H5F2+ 1 139.0354 0.7
141.0147 C7H3F2O+ 1 141.0146 0.37
143.0304 C7H5F2O+ 1 143.0303 0.79
144.0179 C7H3F3+ 1 144.0181 -1.57
144.9919 C8HO3+ 2 144.992 -0.69
145.026 C7H4F3+ 1 145.026 0.06
146.0174 C6H4F2O2+ 1 146.0174 0.29
147.0075 C6H5F2S+ 2 147.0075 0.24
147.0353 C2H10FNO3S+ 2 147.036 -4.38
147.0417 C7H6F3+ 1 147.0416 0.26
148.013 C6H3F3O+ 1 148.0131 -0.28
149.021 C6H4F3O+ 1 149.0209 0.9
156.992 C9HO3+ 2 156.992 -0.45
159.0418 C8H6F3+ 1 159.0416 0.87
160.0132 C7H3F3O+ 1 160.0131 0.74
161.021 C7H4F3O+ 1 161.0209 0.77
162.0287 C7H5F3O+ 1 162.0287 -0.13
163.9903 C6H3F3S+ 2 163.9902 0.26
164.9982 C8H2FO3+ 2 164.9982 -0.35
166.0237 C6H5F3O2+ 1 166.0236 0.75
167.0314 C6H6F3O2+ 1 167.0314 -0.24
172.0131 C8H3F3O+ 1 172.0131 0.34
173.021 C8H4F3O+ 1 173.0209 0.95
174.0289 C8H5F3O+ 1 174.0287 1.14
175.0367 C8H6F3O+ 1 175.0365 0.82
175.9904 C9HFO3+ 2 175.9904 -0.36
176.0082 C7H3F3O2+ 1 176.008 1.16
176.9982 C9H2FO3+ 2 176.9982 -0.16
177.0158 C7H4F3O2+ 1 177.0158 0.22
178.0238 C7H5F3O2+ 1 178.0236 0.87
179.0138 C7H6F3S+ 2 179.0137 0.43
188.008 C8H3F3O2+ 1 188.008 0.24
189.0159 C8H4F3O2+ 1 189.0158 0.74
192.9932 C9H2FO4+ 2 192.9932 -0.07
195.0086 C7H6F3OS+ 3 195.0086 -0.24
195.9804 C6H3F3O2S+ 1 195.98 1.91
203.0319 C9H6F3O2+ 2 203.0314 2.26
203.9853 C10HFO4+ 2 203.9853 -0.38
204.9932 C10H2FO4+ 2 204.9932 0.08
206.0187 C8H5F3O3+ 3 206.0185 0.97
219.0087 C11H4FO4+ 3 219.0088 -0.47
219.9803 C8H3F3O2S+ 1 219.98 0.97
220.988 C8H4F3O2S+ 1 220.9879 0.85
250.9985 C9H6F3O3S+ 2 250.9984 0.49
283.0249 C10H10F3O4S+ 2 283.0246 0.84
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0022 92147.6 1
62.9899 840529.8 14
69.0335 1474210.2 24
78.9848 217356.2 3
83.0292 78763.8 1
97.0106 83571.6 1
101.0198 644554.2 10
108.0028 280801.4 4
109.0449 2631412 44
110.0161 307688.2 5
112.0319 118275.4 1
115.0013 623935.8 10
115.0354 111280.6 1
120.0182 605190.2 10
121.026 246303.8 4
127.0355 953209 16
129.0146 757347.8 12
132.0182 3455671 58
133.026 1009827.6 17
139.0013 115733.3 1
139.0355 316084 5
141.0147 1648044.6 27
143.0304 106603.9 1
144.0179 218528.1 3
144.9919 618503.9 10
145.026 285415 4
146.0174 160204.8 2
147.0075 338455.3 5
147.0353 235335.2 3
147.0417 111088.1 1
148.013 173034.4 2
149.021 4822381.5 81
156.992 2271925.2 38
159.0418 4176286 70
160.0132 4848895 81
161.021 2501789.5 42
162.0287 188606.2 3
163.9903 720812.1 12
164.9982 5135513.5 86
166.0237 1043913.9 17
167.0314 410687 6
172.0131 2611774 44
173.021 934403 15
174.0289 90222.6 1
175.0367 1442338.1 24
175.9904 97451.2 1
176.0082 69745.2 1
176.9982 4728353 79
177.0158 2744956.2 46
178.0238 852059 14
179.0138 1269036.4 21
188.008 755141.2 12
189.0159 11736537 198
192.9932 6377536 107
195.0086 174085.2 2
195.9804 75336.7 1
203.0319 116185.1 1
203.9853 215453.5 3
204.9932 199107.7 3
206.0187 3302844 55
219.0087 61349.5 1
219.9803 20830980 351
220.988 10962102 185
250.9985 59161524 999
283.0249 420252.2 7
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