ACCESSION: MSBNK-LCSB-LU118006
RECORD_TITLE: Etoxazole; 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 1180
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10345
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10344
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Etoxazole
CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H23F2NO2
CH$EXACT_MASS: 359.1697
CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F
CH$IUPAC: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
CH$LINK: CAS
153233-91-1
CH$LINK: CHEBI
39329
CH$LINK: KEGG
C18495
CH$LINK: PUBCHEM
CID:153974
CH$LINK: INCHIKEY
IXSZQYVWNJNRAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
135707
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.911 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 360.177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 114765326.2344
MS$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$SPLASH: splash10-0006-2900000000-f20bccc07f7c92ea53b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.9974 C2NO+ 1 53.9974 -0.33
56.0495 C3H6N+ 1 56.0495 0.78
57.0699 C4H9+ 1 57.0699 0
62.0151 C5H2+ 1 62.0151 -0.77
63.0229 C5H3+ 1 63.0229 -0.48
65.0385 C5H5+ 1 65.0386 -0.44
67.9892 C3O2+ 1 67.9893 -1.03
69.0134 C4H2F+ 1 69.0135 -1.11
73.0084 C3H2FO+ 1 73.0084 -0.07
79.0543 C6H7+ 2 79.0542 0.43
83.0291 C5H4F+ 2 83.0292 -0.4
89.0197 C4H3F2+ 1 89.0197 -0.81
91.0542 C7H7+ 2 91.0542 0.1
93.0135 C6H2F+ 2 93.0135 -0.46
95.0491 C6H7O+ 2 95.0491 -0.45
97.0084 C5H2FO+ 3 97.0084 -0.24
100.0182 C7H2N+ 2 100.0182 0.41
103.0542 C8H7+ 2 103.0542 -0.41
105.0699 C8H9+ 2 105.0699 -0.04
106.0651 C7H8N+ 2 106.0651 0.03
107.0491 C7H7O+ 2 107.0491 -0.3
109.0284 C6H5O2+ 1 109.0284 -0.35
111.0241 C6H4FO+ 3 111.0241 -0.15
113.0197 C6H3F2+ 1 113.0197 -0.5
115.0544 C9H7+ 2 115.0542 1.85
116.0495 C8H6N+ 2 116.0495 0.25
117.0146 C5H3F2O+ 2 117.0146 -0.07
117.0699 C9H9+ 2 117.0699 -0.06
119.0491 C8H7O+ 2 119.0491 -0.56
119.0855 C9H11+ 2 119.0855 -0.5
121.0647 C8H9O+ 2 121.0648 -0.68
127.0353 C7H5F2+ 1 127.0354 -0.83
128.062 C10H8+ 2 128.0621 -0.02
129.0346 C6H6FO2+ 2 129.0346 -0.52
129.0699 C10H9+ 2 129.0699 0.11
130.0227 C6H4F2O+ 2 130.0225 1.36
131.0303 C6H5F2O+ 2 131.0303 0.09
131.0491 C9H7O+ 2 131.0491 -0.25
131.0855 C10H11+ 2 131.0855 0.15
132.0569 C9H8O+ 2 132.057 -0.8
133.0649 C9H9O+ 2 133.0648 0.94
134.06 C8H8NO+ 2 134.06 -0.5
138.035 C7H5FNO+ 3 138.035 0.52
140.0308 C7H4F2N+ 1 140.0306 1.52
141.0152 C7H3F2O+ 2 141.0146 4.17
142.0229 C7H4F2O+ 2 142.0225 2.98
143.05 C7H8FO2+ 2 143.0503 -1.91
144.0933 C11H12+ 2 144.0934 -0.25
145.0645 C10H9O+ 2 145.0648 -1.85
147.0804 C10H11O+ 2 147.0804 -0.54
148.0305 C12H4+ 2 148.0308 -1.82
148.0881 C10H12O+ 2 148.0883 -1.44
158.0408 C7H6F2NO+ 2 158.0412 -2.58
159.0805 C11H11O+ 2 159.0804 0.42
160.0758 C10H10NO+ 2 160.0757 0.83
161.0958 C11H13O+ 2 161.0961 -1.54
162.104 C11H14O+ 2 162.1039 0.28
173.0963 C12H13O+ 2 173.0961 1.06
183.0602 C13H8F+ 2 183.0605 -1.26
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0022 358419.5 8
53.9974 67031.3 1
56.0495 116678.7 2
57.0699 3581213 87
62.0151 209698.6 5
63.0229 5631259 137
65.0385 161444 3
67.9892 45424.6 1
69.0134 249884 6
73.0084 92005.4 2
79.0543 90683.1 2
83.0291 338229.5 8
89.0197 439430.2 10
91.0542 3368277 82
93.0135 374670.8 9
95.0491 94779.8 2
97.0084 529314.9 12
100.0182 135233.8 3
103.0542 160166.3 3
105.0699 125508 3
106.0651 60592 1
107.0491 133035.9 3
109.0284 208568.6 5
111.0241 1980637 48
113.0197 2804390.2 68
115.0544 115291 2
116.0495 70969.6 1
117.0146 111753.5 2
117.0699 277740 6
119.0491 173557.2 4
119.0855 134988.8 3
121.0647 88224.2 2
127.0353 167648.5 4
128.062 135863.5 3
129.0346 144512.5 3
129.0699 348170.5 8
130.0227 94900.3 2
131.0303 2278896.2 55
131.0491 497629.3 12
131.0855 326479.8 7
132.0569 49638.3 1
133.0649 126705 3
134.06 76968.2 1
138.035 51862.3 1
140.0308 249267.4 6
141.0152 40889544 999
142.0229 125132.8 3
143.05 81490.4 1
144.0933 77356.2 1
145.0645 115665.2 2
147.0804 340331.4 8
148.0305 293748.6 7
148.0881 55939.6 1
158.0408 42163.9 1
159.0805 380812.1 9
160.0758 93333.1 2
161.0958 65303.9 1
162.104 52168.5 1
173.0963 138337.6 3
183.0602 55049.3 1
//
