ACCESSION: MSBNK-LCSB-LU118002
RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 30; 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 10425
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10424
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 132555391.7969
MS$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$SPLASH: splash10-0006-1914000000-f14dadb6e40afe39d3b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.79
57.0699 C4H9+ 1 57.0699 -0.33
91.0541 C7H7+ 2 91.0542 -1.08
95.0489 C6H7O+ 2 95.0491 -2.22
107.0491 C7H7O+ 2 107.0491 -0.23
113.0196 C6H3F2+ 1 113.0197 -1.31
119.049 C8H7O+ 2 119.0491 -0.95
119.0855 C9H11+ 2 119.0855 -0.57
121.0647 C8H9O+ 2 121.0648 -0.61
137.0597 C8H9O2+ 1 137.0597 -0.05
140.0306 C7H4F2N+ 1 140.0306 -0.44
141.0145 C7H3F2O+ 2 141.0146 -0.92
145.0648 C10H9O+ 2 145.0648 0.25
147.0803 C10H11O+ 2 147.0804 -0.85
149.0597 C9H9O2+ 1 149.0597 -0.22
158.0412 C7H6F2NO+ 2 158.0412 -0.26
159.0802 C11H11O+ 2 159.0804 -1.21
162.055 C9H8NO2+ 1 162.055 0.07
163.1117 C11H15O+ 2 163.1117 -0.45
165.0909 C10H13O2+ 1 165.091 -0.45
174.1041 C12H14O+ 2 174.1039 0.89
175.1117 C12H15O+ 2 175.1117 -0.49
176.1195 C12H16O+ 2 176.1196 -0.47
177.1273 C12H17O+ 2 177.1274 -0.53
182.041 C9H6F2NO+ 2 182.0412 -0.93
184.0568 C9H8F2NO+ 2 184.0568 -0.38
186.0724 C9H10F2NO+ 2 186.0725 -0.34
190.0857 C11H12NO2+ 1 190.0863 -2.68
197.0761 C14H10F+ 2 197.0761 0.14
198.0728 C10H10F2NO+ 2 198.0725 1.5
203.143 C14H19O+ 2 203.143 -0.3
204.138 C13H18NO+ 2 204.1383 -1.38
205.1222 C13H17O2+ 1 205.1223 -0.42
217.0819 C14H11F2+ 1 217.0823 -1.81
218.1176 C13H16NO2+ 1 218.1176 0.36
219.1616 C14H21NO+ 2 219.1618 -0.98
233.0769 C14H11F2O+ 2 233.0772 -1.33
258.0723 C15H10F2NO+ 2 258.0725 -0.78
261.0724 C15H11F2O2+ 3 261.0722 1
261.1083 C16H15F2O+ 2 261.1085 -0.78
273.1448 C18H19F2+ 1 273.1449 -0.45
276.0829 C15H12F2NO2+ 3 276.0831 -0.48
286.1037 C17H14F2NO+ 2 286.1038 -0.45
289.1395 C18H19F2O+ 2 289.1398 -1.09
304.1142 C17H16F2NO2+ 2 304.1144 -0.44
316.1505 C19H20F2NO+ 1 316.1507 -0.79
317.1709 C20H23F2O+ 1 317.1711 -0.83
360.1767 C21H24F2NO2+ 1 360.177 -0.67
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
56.0494 54328.5 1
57.0699 7506704 208
91.0541 220894.2 6
95.0489 72770.2 2
107.0491 128547.9 3
113.0196 42269.7 1
119.049 324488.6 9
119.0855 144448 4
121.0647 2174496 60
137.0597 140563.5 3
140.0306 57709.1 1
141.0145 35990672 999
145.0648 36629.5 1
147.0803 1807241.8 50
149.0597 53859.9 1
158.0412 3517317.8 97
159.0802 36582.4 1
162.055 41046.1 1
163.1117 280673.8 7
165.0909 1309092.8 36
174.1041 59782.9 1
175.1117 701016.1 19
176.1195 66173.7 1
177.1273 10955882 304
182.041 374413.7 10
184.0568 200735 5
186.0724 105980.6 2
190.0857 115152.3 3
197.0761 69501.2 1
198.0728 118606.4 3
203.143 2467849.8 68
204.138 43888.8 1
205.1222 42651.7 1
217.0819 141102.4 3
218.1176 121677.8 3
219.1616 813430.2 22
233.0769 746984.8 20
258.0723 193283.3 5
261.0724 716402.6 19
261.1083 2147542 59
273.1448 276039.4 7
276.0829 69247.3 1
286.1037 503830.8 13
289.1395 242706.8 6
304.1142 12633732 350
316.1505 84688.7 2
317.1709 2968838.2 82
360.1767 11108526 308
//
