ACCESSION: MSBNK-LCSB-LU133606
RECORD_TITLE: Isoxadifen-ethyl; LC-ESI-QFT; MS2; CE: 90; 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 9548
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9545
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11219604.3125
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: splash10-0fb9-1940000000-5df524a734e6a59d0798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.44
53.0386 C4H5+ 1 53.0386 0.84
55.0179 C3H3O+ 1 55.0178 1.65
65.0386 C5H5+ 1 65.0386 0.49
75.0229 C6H3+ 1 75.0229 0.09
77.0385 C6H5+ 1 77.0386 -0.52
79.0544 C6H7+ 1 79.0542 2.8
81.0335 C5H5O+ 1 81.0335 -0.32
89.0386 C7H5+ 1 89.0386 0.39
91.0543 C7H7+ 1 91.0542 0.42
94.0414 C6H6O+ 1 94.0413 0.48
95.0492 C6H7O+ 1 95.0491 0.67
101.0385 C8H5+ 1 101.0386 -0.41
103.0543 C8H7+ 1 103.0542 0.71
104.0495 C7H6N+ 1 104.0495 0.4
105.0336 C7H5O+ 1 105.0335 1
109.065 C7H9O+ 1 109.0648 1.96
116.0496 C8H6N+ 1 116.0495 0.73
117.0573 C8H7N+ 1 117.0573 -0.09
119.0492 C8H7O+ 1 119.0491 0.28
120.0446 C7H6NO+ 1 120.0444 1.35
128.0495 C9H6N+ 1 128.0495 0.57
130.0287 C8H4NO+ 1 130.0287 -0.38
130.0401 C9H6O+ 1 130.0413 -9.56
145.0648 C10H9O+ 1 145.0648 0.13
146.0602 C9H8NO+ 1 146.06 1.11
150.0464 C12H6+ 1 150.0464 -0.25
151.0543 C12H7+ 1 151.0542 0.68
152.0622 C12H8+ 1 152.0621 0.8
153.07 C12H9+ 1 153.0699 0.81
165.07 C13H9+ 1 165.0699 0.78
166.0776 C13H10+ 1 166.0777 -0.77
167.0732 C12H9N+ 1 167.073 1.28
168.0571 C12H8O+ 1 168.057 0.6
169.0649 C12H9O+ 1 169.0648 0.52
175.0543 C14H7+ 1 175.0542 0.27
176.0622 C14H8+ 1 176.0621 0.63
177.0699 C14H9+ 1 177.0699 0.12
178.0778 C14H10+ 1 178.0777 0.4
179.0604 C9H9NO3+ 1 179.0577 14.98
179.0731 C13H9N+ 1 179.073 0.94
179.0855 C14H11+ 1 179.0855 -0.27
180.0805 C13H10N+ 2 180.0808 -1.51
181.0651 C13H9O+ 1 181.0648 1.92
183.0806 C13H11O+ 1 183.0804 0.6
189.07 C15H9+ 1 189.0699 0.8
190.0653 C14H8N+ 1 190.0651 0.91
190.0777 C15H10+ 1 190.0777 0.09
191.0856 C15H11+ 1 191.0855 0.43
192.0811 C14H10N+ 1 192.0808 1.5
193.0651 C14H9O+ 1 193.0648 1.47
193.0888 C14H11N+ 2 193.0886 0.8
194.0601 C13H8NO+ 1 194.06 0.55
195.0807 C14H11O+ 1 195.0804 1.42
196.0762 C13H10NO+ 1 196.0757 2.77
201.0575 C15H7N+ 2 201.0573 1.17
202.0653 C15H8N+ 2 202.0651 0.66
203.073 C15H9N+ 2 203.073 0.46
204.0809 C15H10N+ 2 204.0808 0.56
205.0657 C15H9O+ 1 205.0648 4.63
205.0761 C11H11NO3+ 1 205.0733 13.67
205.0875 C15H11N+ 2 205.0886 -5.29
206.0962 C15H12N+ 2 206.0964 -1.17
207.0804 C15H11O+ 1 207.0804 0
220.0757 C15H10NO+ 1 220.0757 0.14
232.0756 C16H10NO+ 1 232.0757 -0.41
235.0623 C15H9NO2+ 1 235.0628 -1.85
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
50.0152 7026.2 7
53.0386 99443.7 108
55.0179 6421.2 7
65.0386 8534.1 9
75.0229 38568.1 42
77.0385 51674.7 56
79.0544 2276.4 2
81.0335 10128.2 11
89.0386 11833 12
91.0543 22712.2 24
94.0414 10953.9 11
95.0492 310828.9 339
101.0385 13113.6 14
103.0543 11955.7 13
104.0495 27186.1 29
105.0336 172663.6 188
109.065 2676.7 2
116.0496 8077.4 8
117.0573 8047.9 8
119.0492 17299.4 18
120.0446 2359.8 2
128.0495 43666.2 47
130.0287 2287.1 2
130.0401 8484 9
145.0648 6651.3 7
146.0602 16774.3 18
150.0464 11281 12
151.0543 28329.8 30
152.0622 86205.4 94
153.07 10490.3 11
165.07 112463 122
166.0776 5887.3 6
167.0732 7735.8 8
168.0571 8954.6 9
169.0649 336099.4 366
175.0543 9592.6 10
176.0622 915662.4 999
177.0699 147034 160
178.0778 475874.3 519
179.0604 78011.4 85
179.0731 6026.8 6
179.0855 27440.7 29
180.0805 3042 3
181.0651 12053.5 13
183.0806 8857.3 9
189.07 42616 46
190.0653 13558.6 14
190.0777 27796 30
191.0856 57891 63
192.0811 23480.8 25
193.0651 31048.5 33
193.0888 23157.2 25
194.0601 6391.8 6
195.0807 7580.2 8
196.0762 3432.1 3
201.0575 45021.2 49
202.0653 82133.5 89
203.073 894019.5 975
204.0809 347115.9 378
205.0657 3924.9 4
205.0761 8441.5 9
205.0875 4154.5 4
206.0962 4424.2 4
207.0804 47501.3 51
220.0757 92874.5 101
232.0756 10235.8 11
235.0623 4126.6 4
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