ACCESSION: MSBNK-LCSB-LU118003
RECORD_TITLE: Etoxazole; 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 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 10391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10390
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.911 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 126522706.0156
MS$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$SPLASH: splash10-0006-1900000000-b6010b0ea77d274644e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.39
56.0495 C3H6N+ 1 56.0495 0.71
57.0699 C4H9+ 1 57.0699 -0.13
63.023 C5H3+ 1 63.0229 0.92
91.0542 C7H7+ 2 91.0542 0.01
107.0491 C7H7O+ 2 107.0491 -0.73
113.0196 C6H3F2+ 1 113.0197 -1.24
119.0491 C8H7O+ 2 119.0491 -0.18
119.0855 C9H11+ 2 119.0855 -0.63
121.0648 C8H9O+ 2 121.0648 -0.24
127.0353 C7H5F2+ 1 127.0354 -1.01
137.0597 C8H9O2+ 1 137.0597 0.06
139.0359 C8H5F2+ 1 139.0354 3.79
140.0308 C7H4F2N+ 1 140.0306 1.52
141.0145 C7H3F2O+ 2 141.0146 -0.81
145.065 C10H9O+ 2 145.0648 1.51
147.0803 C10H11O+ 2 147.0804 -0.74
158.0412 C7H6F2NO+ 2 158.0412 -0.07
159.0805 C11H11O+ 2 159.0804 0.42
159.1168 C12H15+ 3 159.1168 -0.12
161.0961 C11H13O+ 2 161.0961 -0.02
162.0551 C9H8NO2+ 1 162.055 1.2
162.1039 C11H14O+ 2 162.1039 -0.29
163.1115 C11H15O+ 2 163.1117 -1.48
165.0911 C10H13O2+ 1 165.091 0.66
174.104 C12H14O+ 2 174.1039 0.54
175.1115 C12H15O+ 2 175.1117 -1.1
176.1196 C12H16O+ 2 176.1196 0.05
177.1274 C12H17O+ 2 177.1274 -0.19
182.0411 C9H6F2NO+ 2 182.0412 -0.68
187.1121 C13H15O+ 2 187.1117 1.8
188.1193 C13H16O+ 2 188.1196 -1.19
190.0863 C11H12NO2+ 1 190.0863 0.05
198.0724 C10H10F2NO+ 2 198.0725 -0.74
203.1432 C14H19O+ 2 203.143 0.61
204.1383 C13H18NO+ 2 204.1383 -0.03
219.1616 C14H21NO+ 2 219.1618 -0.98
233.0772 C14H11F2O+ 2 233.0772 -0.21
258.0723 C15H10F2NO+ 2 258.0725 -0.67
261.072 C15H11F2O2+ 3 261.0722 -0.75
261.1085 C16H15F2O+ 2 261.1085 -0.32
273.1086 C17H15F2O+ 2 273.1085 0.03
286.104 C17H14F2NO+ 2 286.1038 0.62
304.1143 C17H16F2NO2+ 2 304.1144 -0.14
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0022 101235.6 1
56.0495 85487.6 1
57.0699 11179368 149
63.023 77138.2 1
91.0542 1457357 19
107.0491 213080.5 2
113.0196 83024.5 1
119.0491 1008138.5 13
119.0855 450799.3 6
121.0648 1515918.4 20
127.0353 117715.8 1
137.0597 185894.2 2
139.0359 111380.9 1
140.0308 200576.4 2
141.0145 74691872 999
145.065 89323 1
147.0803 1532378.9 20
158.0412 2713240.5 36
159.0805 424634.8 5
159.1168 88284.5 1
161.0961 82851.1 1
162.0551 88386.5 1
162.1039 230812.2 3
163.1115 229773 3
165.0911 118882.1 1
174.104 81907.7 1
175.1115 240601.3 3
176.1196 193455.5 2
177.1274 3531537.8 47
182.0411 324763.7 4
187.1121 102508.5 1
188.1193 191236.8 2
190.0863 79915.4 1
198.0724 75032.5 1
203.1432 527816.5 7
204.1383 174675.5 2
219.1616 462097.9 6
233.0772 627351.8 8
258.0723 200703.8 2
261.072 109554.5 1
261.1085 297708.2 3
273.1086 100201.8 1
286.104 175645.7 2
304.1143 804188.3 10
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