ACCESSION: MSBNK-LCSB-LU133603
RECORD_TITLE: Isoxadifen-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 9589
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9588
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 11268548.5
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: splash10-0zgi-0390000000-f683f0286e5e7d99c0c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.69
70.0651 C4H8N+ 1 70.0651 0.02
77.0385 C6H5+ 1 77.0386 -1.02
91.0543 C7H7+ 1 91.0542 1.09
94.041 C6H6O+ 1 94.0413 -3.01
95.0492 C6H7O+ 1 95.0491 0.27
103.0542 C8H7+ 1 103.0542 -0.69
104.0495 C7H6N+ 1 104.0495 0.04
105.0335 C7H5O+ 1 105.0335 0.27
128.0494 C9H6N+ 1 128.0495 -0.39
130.0289 C8H4NO+ 1 130.0287 1.02
146.0601 C9H8NO+ 1 146.06 0.17
153.0698 C12H9+ 1 153.0699 -0.28
154.065 C11H8N+ 1 154.0651 -0.94
165.0699 C13H9+ 1 165.0699 0.04
166.0776 C13H10+ 1 166.0777 -0.67
167.0859 C13H11+ 1 167.0855 2.27
176.062 C14H8+ 1 176.0621 -0.41
177.0699 C14H9+ 1 177.0699 0.21
178.0649 C13H8N+ 2 178.0651 -1.39
178.0776 C14H10+ 1 178.0777 -0.46
179.0855 C14H11+ 1 179.0855 -0.02
180.0806 C13H10N+ 2 180.0808 -0.75
181.0647 C13H9O+ 1 181.0648 -0.53
183.0806 C13H11O+ 1 183.0804 0.6
191.0855 C15H11+ 1 191.0855 -0.13
192.0934 C15H12+ 1 192.0934 0.14
193.0888 C14H11N+ 2 193.0886 0.96
193.1005 C15H13+ 1 193.1012 -3.32
194.0963 C14H12N+ 2 194.0964 -0.59
195.0807 C14H11O+ 1 195.0804 1.26
196.0761 C13H10NO+ 1 196.0757 1.99
202.0655 C15H8N+ 1 202.0651 1.87
202.0778 C16H10+ 1 202.0777 0.35
203.073 C15H9N+ 2 203.073 0.16
204.0808 C15H10N+ 2 204.0808 0.34
205.0649 C15H9O+ 1 205.0648 0.54
205.0761 C11H11NO3+ 1 205.0733 13.67
205.0886 C15H11N+ 2 205.0886 -0.16
206.0964 C15H12N+ 2 206.0964 -0.2
207.0804 C15H11O+ 1 207.0804 0
218.0969 C16H12N+ 2 218.0964 2.08
219.1045 C16H13N+ 2 219.1043 0.91
220.0758 C15H10NO+ 1 220.0757 0.49
222.0915 C15H12NO+ 1 222.0913 0.54
232.0757 C16H10NO+ 1 232.0757 0.11
233.0833 C16H11NO+ 1 233.0835 -1.04
235.0753 C16H11O2+ 1 235.0754 -0.11
235.1117 C17H15O+ 1 235.1117 -0.02
250.0863 C16H12NO2+ 1 250.0863 0.12
263.1066 C18H15O2+ 1 263.1067 -0.16
278.1192 C18H16NO2+ 1 278.1176 5.76
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0386 10065.3 5
70.0651 9702.7 5
77.0385 4751.6 2
91.0543 3494 1
94.041 2337.1 1
95.0492 38323.2 21
103.0542 19726.5 11
104.0495 28477.2 16
105.0335 823619.9 471
128.0494 20775.8 11
130.0289 17313.8 9
146.0601 29072 16
153.0698 11714.6 6
154.065 2831.4 1
165.0699 29536.9 16
166.0776 8173.3 4
167.0859 13231.2 7
176.062 29250.4 16
177.0699 128960.9 73
178.0649 6189.7 3
178.0776 46296.3 26
179.0855 39945.4 22
180.0806 3600.3 2
181.0647 12991.6 7
183.0806 45018.5 25
191.0855 277549.2 158
192.0934 6770.8 3
193.0888 15207.5 8
193.1005 2718.3 1
194.0963 34347.5 19
195.0807 16828.6 9
196.0761 5071 2
202.0655 6195.1 3
202.0778 3505.8 2
203.073 169138.7 96
204.0808 1746239.1 999
205.0649 10403.3 5
205.0761 16489.6 9
205.0886 41484.3 23
206.0964 149012.5 85
207.0804 467996.5 267
218.0969 4174.4 2
219.1045 9346.9 5
220.0758 8878.2 5
222.0915 39140.6 22
232.0757 1051696.4 601
233.0833 20691.2 11
235.0753 74681.8 42
235.1117 28711.5 16
250.0863 7650.2 4
263.1066 44400.3 25
278.1192 2689.4 1
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