ACCESSION: MSBNK-LCSB-LU133604
RECORD_TITLE: Isoxadifen-ethyl; LC-ESI-QFT; MS2; CE: 60; 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 9573
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9571
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12582083.5
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: splash10-0udi-0690000000-c7c6e7d688a803d44b40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.19
55.0178 C3H3O+ 1 55.0178 -0.71
75.023 C6H3+ 1 75.0229 0.8
77.0383 C6H5+ 1 77.0386 -3.1
81.0335 C5H5O+ 1 81.0335 0.62
91.0541 C7H7+ 1 91.0542 -1.09
94.0413 C6H6O+ 1 94.0413 0.08
95.0491 C6H7O+ 1 95.0491 -0.21
101.0384 C8H5+ 1 101.0386 -1.54
103.0542 C8H7+ 1 103.0542 -0.47
104.0494 C7H6N+ 1 104.0495 -0.7
105.0335 C7H5O+ 1 105.0335 -0.09
109.0644 C7H9O+ 1 109.0648 -3.21
116.0494 C8H6N+ 1 116.0495 -0.39
117.0572 C8H7N+ 1 117.0573 -0.68
128.0494 C9H6N+ 1 128.0495 -0.39
130.0286 C8H4NO+ 1 130.0287 -0.74
130.0399 C9H6O+ 1 130.0413 -10.73
146.06 C9H8NO+ 1 146.06 -0.25
152.0619 C12H8+ 1 152.0621 -0.81
153.0697 C12H9+ 1 153.0699 -1.18
154.065 C11H8N+ 1 154.0651 -0.84
165.0698 C13H9+ 1 165.0699 -0.42
166.078 C13H10+ 1 166.0777 1.72
167.0855 C13H11+ 1 167.0855 -0.1
169.0647 C12H9O+ 1 169.0648 -0.56
176.0621 C14H8+ 1 176.0621 0.02
177.0698 C14H9+ 1 177.0699 -0.39
178.0653 C13H8N+ 1 178.0651 0.75
178.0776 C14H10+ 1 178.0777 -0.46
179.0603 C9H9NO3+ 1 179.0577 14.73
179.0727 C13H9N+ 2 179.073 -1.19
179.0855 C14H11+ 1 179.0855 -0.36
180.0806 C13H10N+ 2 180.0808 -0.92
181.0647 C13H9O+ 1 181.0648 -0.7
183.0804 C13H11O+ 1 183.0804 -0.49
189.0695 C15H9+ 1 189.0699 -1.78
190.0656 C14H8N+ 1 190.0651 2.6
190.0775 C15H10+ 1 190.0777 -1.19
191.0855 C15H11+ 1 191.0855 -0.13
192.0803 C14H10N+ 2 192.0808 -2.39
192.0932 C15H12+ 1 192.0934 -0.74
193.0647 C14H9O+ 1 193.0648 -0.27
193.0885 C14H11N+ 2 193.0886 -0.38
194.0963 C14H12N+ 2 194.0964 -0.43
195.0803 C14H11O+ 1 195.0804 -0.54
196.0757 C13H10NO+ 1 196.0757 -0.19
201.0576 C15H7N+ 1 201.0573 1.7
202.0653 C15H8N+ 2 202.0651 0.81
202.0755 C16H10+ 1 202.0777 -10.98
203.0729 C15H9N+ 2 203.073 -0.06
204.0808 C15H10N+ 2 204.0808 -0.11
205.0649 C15H9O+ 1 205.0648 0.46
205.0759 C11H11NO3+ 1 205.0733 12.4
205.0883 C15H11N+ 2 205.0886 -1.28
206.0964 C15H12N+ 2 206.0964 -0.06
207.0804 C15H11O+ 1 207.0804 -0.37
218.0969 C16H12N+ 2 218.0964 2.08
219.1042 C16H13N+ 2 219.1043 -0.34
220.0753 C15H10NO+ 1 220.0757 -1.59
222.0918 C15H12NO+ 1 222.0913 1.84
232.0756 C16H10NO+ 1 232.0757 -0.28
233.0828 C16H11NO+ 1 233.0835 -3.14
235.0749 C16H11O2+ 1 235.0754 -2.06
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0386 38210.4 27
55.0178 3015.4 2
75.023 3604.3 2
77.0383 10948.8 7
81.0335 3490.7 2
91.0541 11542.8 8
94.0413 3187.1 2
95.0491 118598.4 84
101.0384 2933.6 2
103.0542 21864.9 15
104.0494 31075.9 22
105.0335 595503.1 424
109.0644 2086 1
116.0494 7503.4 5
117.0572 2905 2
128.0494 42156.4 30
130.0286 15585.1 11
130.0399 2642.2 1
146.06 35592.8 25
152.0619 10682.1 7
153.0697 26923.9 19
154.065 2781.1 1
165.0698 48620.1 34
166.078 7109.5 5
167.0855 14002.7 9
169.0647 42890.7 30
176.0621 287579.5 205
177.0698 381877.8 272
178.0653 22233.3 15
178.0776 149390 106
179.0603 8625.7 6
179.0727 5175.3 3
179.0855 47889.9 34
180.0806 3871.1 2
181.0647 29743.6 21
183.0804 4819.7 3
189.0695 6608.4 4
190.0656 4336.3 3
190.0775 5739.7 4
191.0855 170908.4 121
192.0803 3522.3 2
192.0932 9685.4 6
193.0647 2002.7 1
193.0885 30598.9 21
194.0963 20698.6 14
195.0803 23705.4 16
196.0757 14730.9 10
201.0576 7505.3 5
202.0653 19556 13
202.0755 3078.7 2
203.0729 663287.8 473
204.0808 1399938.6 999
205.0649 8029.1 5
205.0759 32842.4 23
205.0883 35383.9 25
206.0964 64442 45
207.0804 413535.2 295
218.0969 5012.6 3
219.1042 4583.4 3
220.0753 23231.1 16
222.0918 12661.5 9
232.0756 195501.6 139
233.0828 3984 2
235.0749 20256.1 14
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