ACCESSION: MSBNK-LCSB-LU118005
RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 75; 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 10356
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10354
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 138902027.5313
MS$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$SPLASH: splash10-0006-1900000000-805140414a2031d7deb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.62
56.0494 C3H6N+ 1 56.0495 -0.58
57.0699 C4H9+ 1 57.0699 -0.07
63.0229 C5H3+ 1 63.0229 -1.08
69.0135 C4H2F+ 1 69.0135 -0.45
79.0542 C6H7+ 1 79.0542 -0.73
83.0291 C5H4F+ 2 83.0292 -1.04
89.0197 C4H3F2+ 1 89.0197 -0.55
91.0542 C7H7+ 2 91.0542 -0.24
93.0134 C6H2F+ 2 93.0135 -0.79
93.0698 C7H9+ 2 93.0699 -1.26
95.0491 C6H7O+ 2 95.0491 -0.7
97.0084 C5H2FO+ 3 97.0084 0.31
103.0541 C8H7+ 2 103.0542 -0.86
105.0698 C8H9+ 2 105.0699 -1.05
107.0492 C7H7O+ 2 107.0491 0.34
109.0283 C6H5O2+ 1 109.0284 -0.84
111.0241 C6H4FO+ 3 111.0241 0.06
113.0196 C6H3F2+ 1 113.0197 -1.04
117.0146 C5H3F2O+ 2 117.0146 -0.78
117.07 C9H9+ 2 117.0699 1.11
119.0491 C8H7O+ 2 119.0491 -0.63
119.0855 C9H11+ 2 119.0855 0.14
121.0649 C8H9O+ 2 121.0648 0.65
127.0353 C7H5F2+ 1 127.0354 -1.01
129.0699 C10H9+ 2 129.0699 0.35
131.0303 C6H5F2O+ 2 131.0303 0.21
131.049 C9H7O+ 2 131.0491 -0.83
131.0856 C10H11+ 2 131.0855 0.73
133.0649 C9H9O+ 2 133.0648 0.83
134.0599 C8H8NO+ 2 134.06 -0.73
140.0308 C7H4F2N+ 1 140.0306 1.52
141.0148 C7H3F2O+ 2 141.0146 1.35
144.0929 C11H12+ 2 144.0934 -3.22
145.0647 C10H9O+ 2 145.0648 -0.59
147.0803 C10H11O+ 2 147.0804 -0.95
148.0303 C12H4+ 2 148.0308 -2.95
158.041 C7H6F2NO+ 2 158.0412 -1.13
159.0805 C11H11O+ 2 159.0804 0.13
159.1164 C12H15+ 2 159.1168 -2.71
161.0957 C11H13O+ 2 161.0961 -2.58
162.1039 C11H14O+ 2 162.1039 -0.29
173.096 C12H13O+ 2 173.0961 -0.53
177.1274 C12H17O+ 2 177.1274 -0.02
204.1382 C13H18NO+ 2 204.1383 -0.55
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
53.0022 308204.7 4
56.0494 146710.5 2
57.0699 6681883 96
63.0229 1373275.6 19
69.0135 135693.3 1
79.0542 79864.5 1
83.0291 194836.9 2
89.0197 187989.1 2
91.0542 3284179.8 47
93.0134 87367.5 1
93.0698 77891.1 1
95.0491 81966.5 1
97.0084 302273.9 4
103.0541 147397.9 2
105.0698 95742 1
107.0492 168139.6 2
109.0283 94098.9 1
111.0241 920529.2 13
113.0196 908715 13
117.0146 75841 1
117.07 163055.1 2
119.0491 398239.1 5
119.0855 254834.3 3
121.0649 230317.4 3
127.0353 151829.2 2
129.0699 194063.4 2
131.0303 982668.6 14
131.049 273316.4 3
131.0856 248652.9 3
133.0649 74817.4 1
134.0599 90667.1 1
140.0308 456060.3 6
141.0148 69250568 999
144.0929 185203.2 2
145.0647 76129.3 1
147.0803 396886.3 5
148.0303 169846.9 2
158.041 227666 3
159.0805 747521.6 10
159.1164 81527.1 1
161.0957 133623.8 1
162.1039 227423.7 3
173.096 256220.5 3
177.1274 81521 1
204.1382 240781.2 3
//
