ACCESSION: MSBNK-LCSB-LU118001
RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 15; 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 10415
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10413
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 140400447.5938
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$SPLASH: splash10-03di-0009000000-b2cfc895385b2777e61a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.8
  141.0154 C7H3F2O+ 2 141.0146 5.36
  158.0413 C7H6F2NO+ 2 158.0412 0.51
  165.091 C10H13O2+ 1 165.091 0.1
  177.1274 C12H17O+ 2 177.1274 -0.02
  203.143 C14H19O+ 2 203.143 -0.37
  261.1093 C16H15F2O+ 2 261.1085 2.84
  304.1144 C17H16F2NO2+ 2 304.1144 0.26
  317.1712 C20H23F2O+ 1 317.1711 0.22
  360.1769 C21H24F2NO2+ 1 360.177 -0.08
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.07 279492.5 3
  141.0154 1042747.4 12
  158.0413 463958.4 5
  165.091 264686.6 3
  177.1274 1891186.4 22
  203.143 335132.7 4
  261.1093 187511.2 2
  304.1144 3229443.5 39
  317.1712 1712691.4 20
  360.1769 82528616 999
//