ACCESSION: MSBNK-Eawag-EQ00409202
RECORD_TITLE: Etoxazole; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4092
CH$NAME: Etoxazole
CH$NAME: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H23F2NO2
CH$EXACT_MASS: 359.1696854
CH$SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
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: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-388
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.471 min
MS$FOCUSED_ION: BASE_PEAK 360.1769
MS$FOCUSED_ION: PRECURSOR_M/Z 360.177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ikc-1609000000-76acabceac245beb8105
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.67
  121.065 C8H9O+ 1 121.0648 1.61
  141.0146 C7H3F2O+ 1 141.0146 -0.07
  147.0807 C10H11O+ 1 147.0804 1.42
  158.0415 C7H6F2NO+ 1 158.0412 1.69
  177.1274 C12H17O+ 1 177.1274 0.02
  203.1428 C14H19O+ 1 203.143 -1.3
  233.0778 C14H11F2O+ 1 233.0772 2.28
  261.1087 C16H15F2O+ 2 261.1085 0.61
  304.1146 C17H16F2NO2+ 2 304.1144 0.63
  360.1772 C21H24F2NO2+ 1 360.177 0.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 18843628 171
  121.065 3919275.5 35
  141.0146 62873800 570
  147.0807 4506297.5 40
  158.0415 7493957.5 68
  177.1274 33542840 304
  203.1428 7610099 69
  233.0778 1374579 12
  261.1087 6202435 56
  304.1146 55179944 500
  360.1772 110050544 999
//
