ACCESSION: MSBNK-LCSB-LU118004
RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 60; 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 10360
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10358
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 129875703.3438
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$SPLASH: splash10-0006-1900000000-ccafbde366405a3a36db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.4
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0699 C4H9+ 1 57.0699 0.07
  63.0228 C5H3+ 1 63.0229 -2.78
  91.0542 C7H7+ 2 91.0542 0.01
  93.0699 C7H9+ 2 93.0699 0.46
  107.0492 C7H7O+ 2 107.0491 0.77
  111.024 C6H4FO+ 3 111.0241 -0.42
  113.0195 C6H3F2+ 1 113.0197 -2.12
  119.0492 C8H7O+ 2 119.0491 0.08
  119.0855 C9H11+ 2 119.0855 -0.25
  121.0648 C8H9O+ 2 121.0648 0.27
  127.0352 C7H5F2+ 1 127.0354 -1.19
  129.0701 C10H9+ 2 129.0699 1.65
  131.0304 C6H5F2O+ 2 131.0303 0.56
  139.0357 C8H5F2+ 1 139.0354 1.93
  140.0308 C7H4F2N+ 1 140.0306 1.41
  141.0146 C7H3F2O+ 2 141.0146 -0.05
  144.0932 C11H12+ 2 144.0934 -0.78
  147.0803 C10H11O+ 2 147.0804 -1.16
  158.0412 C7H6F2NO+ 2 158.0412 0.22
  159.0805 C11H11O+ 2 159.0804 0.13
  159.1165 C12H15+ 2 159.1168 -1.75
  161.0958 C11H13O+ 2 161.0961 -1.92
  162.1039 C11H14O+ 2 162.1039 -0.1
  163.1114 C11H15O+ 2 163.1117 -1.95
  173.0963 C12H13O+ 2 173.0961 1.32
  177.1274 C12H17O+ 2 177.1274 0.24
  182.0416 C9H6F2NO+ 2 182.0412 2.17
  187.1118 C13H15O+ 2 187.1117 0.09
  188.1193 C13H16O+ 2 188.1196 -1.6
  204.1384 C13H18NO+ 2 204.1383 0.34
  258.0722 C15H10F2NO+ 2 258.0725 -1.14
  273.1081 C17H15F2O+ 2 273.1085 -1.65
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0022 238083.6 2
  56.0495 130578.8 1
  57.0699 10411577 123
  63.0228 322951.4 3
  91.0542 2818309 33
  93.0699 90056.1 1
  107.0492 175930.6 2
  111.024 225133.3 2
  113.0195 236488.1 2
  119.0492 830864.2 9
  119.0855 438264.5 5
  121.0648 561901.1 6
  127.0352 199155.4 2
  129.0701 114037.4 1
  131.0304 205070.1 2
  139.0357 176581.2 2
  140.0308 346067.2 4
  141.0146 84226992 999
  144.0932 100171.8 1
  147.0803 538967.4 6
  158.0412 1152655.4 13
  159.0805 806858.2 9
  159.1165 146503.2 1
  161.0958 164246.9 1
  162.1039 437245.1 5
  163.1114 141370.2 1
  173.0963 235181.7 2
  177.1274 806273.8 9
  182.0416 133440.2 1
  187.1118 119504 1
  188.1193 163313.5 1
  204.1384 416251.7 4
  258.0722 144704.3 1
  273.1081 98826 1
//