ACCESSION: MSBNK-LCSB-LU133605
RECORD_TITLE: Isoxadifen-ethyl; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1336
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9558
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9557
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Isoxadifen-ethyl
CH$NAME: ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H17NO3
CH$EXACT_MASS: 295.1208
CH$SMILES: CCOC(=O)C1=NOC(C1)(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
CH$LINK: CAS
163520-33-0
CH$LINK: CHEBI
132497
CH$LINK: PUBCHEM
CID:6451155
CH$LINK: INCHIKEY
MWKVXOJATACCCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4953634
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.392 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11014385.65625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0ufr-1960000000-dae357fb7491ce1434f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.6
53.0386 C4H5+ 1 53.0386 0.48
55.0178 C3H3O+ 1 55.0178 -0.78
65.0385 C5H5+ 1 65.0386 -1.04
75.0229 C6H3+ 1 75.0229 -0.52
77.0385 C6H5+ 1 77.0386 -0.92
79.0542 C6H7+ 1 79.0542 0.2
81.0336 C5H5O+ 1 81.0335 0.8
89.0386 C7H5+ 1 89.0386 0.3
91.0543 C7H7+ 1 91.0542 0.5
94.0414 C6H6O+ 1 94.0413 0.48
95.0492 C6H7O+ 1 95.0491 0.59
101.0386 C8H5+ 1 101.0386 0.27
103.0542 C8H7+ 1 103.0542 0.12
104.0495 C7H6N+ 1 104.0495 -0.04
105.0336 C7H5O+ 1 105.0335 0.64
116.0495 C8H6N+ 1 116.0495 0.59
117.0572 C8H7N+ 1 117.0573 -0.48
119.0491 C8H7O+ 1 119.0491 0.02
120.0441 C7H6NO+ 1 120.0444 -2.08
128.0495 C9H6N+ 1 128.0495 0.21
130.0289 C8H4NO+ 1 130.0287 1.14
130.0404 C9H6O+ 1 130.0413 -7.09
145.0648 C10H9O+ 1 145.0648 0.03
146.0601 C9H8NO+ 1 146.06 0.59
150.0465 C12H6+ 1 150.0464 0.46
151.0543 C12H7+ 1 151.0542 0.48
152.0621 C12H8+ 1 152.0621 0.6
153.0698 C12H9+ 1 153.0699 -0.48
165.0699 C13H9+ 1 165.0699 0.23
166.0779 C13H10+ 1 166.0777 1.35
167.0728 C12H9N+ 1 167.073 -0.82
167.0856 C13H11+ 1 167.0855 0.35
168.0572 C12H8O+ 1 168.057 1.33
169.0649 C12H9O+ 1 169.0648 0.52
175.0543 C14H7+ 1 175.0542 0.18
176.0621 C14H8+ 1 176.0621 0.54
177.0699 C14H9+ 1 177.0699 0.3
178.0653 C13H8N+ 1 178.0651 1.1
178.0777 C14H10+ 1 178.0777 0.14
179.0731 C13H9N+ 1 179.073 0.85
179.0856 C14H11+ 1 179.0855 0.24
180.0807 C13H10N+ 2 180.0808 -0.15
181.0648 C13H9O+ 1 181.0648 0.32
183.0805 C13H11O+ 1 183.0804 0.1
189.0699 C15H9+ 1 189.0699 -0.01
190.0666 C14H8N+ 1 190.0651 7.57
190.0774 C15H10+ 1 190.0777 -1.43
191.0855 C15H11+ 1 191.0855 0.03
192.0808 C14H10N+ 2 192.0808 0.23
192.0933 C15H12+ 1 192.0934 -0.18
193.0653 C14H9O+ 1 193.0648 2.57
193.0886 C14H11N+ 2 193.0886 0.01
194.0603 C13H8NO+ 1 194.06 1.34
194.0964 C14H12N+ 2 194.0964 -0.2
195.0805 C14H11O+ 1 195.0804 0.24
196.0757 C13H10NO+ 1 196.0757 0.05
201.0574 C15H7N+ 2 201.0573 0.34
202.0653 C15H8N+ 2 202.0651 0.74
203.073 C15H9N+ 2 203.073 0.46
204.0809 C15H10N+ 2 204.0808 0.49
205.0646 C15H9O+ 1 205.0648 -1.1
205.0761 C11H11NO3+ 1 205.0733 13.67
205.0886 C15H11N+ 2 205.0886 -0.16
206.0963 C15H12N+ 2 206.0964 -0.57
207.0805 C15H11O+ 1 207.0804 0.29
218.0962 C16H12N+ 2 218.0964 -0.93
220.0757 C15H10NO+ 1 220.0757 -0.07
222.0916 C15H12NO+ 1 222.0913 1.29
232.0758 C16H10NO+ 1 232.0757 0.57
235.0632 C15H9NO2+ 1 235.0628 1.91
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 3752.7 3
53.0386 86912.1 82
55.0178 3752.8 3
65.0385 3484.9 3
75.0229 14005.5 13
77.0385 27591.2 26
79.0542 2341.2 2
81.0336 9527.3 9
89.0386 6620.8 6
91.0543 19136.2 18
94.0414 8434.2 8
95.0492 248601.7 236
101.0386 6282.8 5
103.0542 21927 20
104.0495 38232.9 36
105.0336 355031.3 337
116.0495 7031.9 6
117.0572 5392.9 5
119.0491 9138.2 8
120.0441 2213.6 2
128.0495 68527.3 65
130.0289 7258.9 6
130.0404 4940.9 4
145.0648 3008.7 2
146.0601 21308.9 20
150.0465 4286.7 4
151.0543 11685.9 11
152.0621 32668.9 31
153.0698 21888.3 20
165.0699 81048.7 76
166.0779 7633.5 7
167.0728 7612.9 7
167.0856 6946.7 6
168.0572 5003.6 4
169.0649 186304.6 176
175.0543 4594.9 4
176.0621 767268.6 728
177.0699 324824.3 308
178.0653 30342.6 28
178.0777 384500.2 365
179.0731 7851.5 7
179.0856 58863.3 55
180.0807 5106.4 4
181.0648 26302.7 24
183.0805 5839.7 5
189.0699 20222 19
190.0666 12089.5 11
190.0774 23502.4 22
191.0855 112714.5 107
192.0808 11088.1 10
192.0933 6694.9 6
193.0653 12176.7 11
193.0886 37276.5 35
194.0603 2869.5 2
194.0964 5850.4 5
195.0805 15761.4 14
196.0757 12341.3 11
201.0574 26425.6 25
202.0653 35791.6 33
203.073 1052263 999
204.0809 693883.1 658
205.0646 5698.9 5
205.0761 22940.9 21
205.0886 12468.3 11
206.0963 21414.9 20
207.0805 210721.9 200
218.0962 2899.1 2
220.0757 50928.3 48
222.0916 4674.3 4
232.0758 32465 30
235.0632 2985.1 2
//
