ACCESSION: MSBNK-LCSB-LU133601
RECORD_TITLE: Isoxadifen-ethyl; 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 1336
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9601
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9599
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Isoxadifen-ethyl
CH$NAME: ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₇NO₃
CH$EXACT_MASS: 295.1208
CH$SMILES: CCOC(=O)C1=NOC(C1)(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
CH$LINK: CAS 163520-33-0
CH$LINK: CHEBI 132497
CH$LINK: PUBCHEM CID:6451155
CH$LINK: INCHIKEY MWKVXOJATACCCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953634

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 18.392 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 296.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11403637.875
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$SPLASH: splash10-0gx0-0190000000-61604b46398c4509bf89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.68
  77.0386 C6H5+ 1 77.0386 0.47
  103.0543 C8H7+ 1 103.0542 0.93
  104.0493 C7H6N+ 1 104.0495 -1.36
  105.0336 C7H5O+ 1 105.0335 1
  146.0599 C9H8NO+ 1 146.06 -1.08
  165.0701 C13H9+ 1 165.0699 1.15
  167.0856 C13H11+ 1 167.0855 0.35
  176.062 C14H8+ 1 176.0621 -0.06
  178.0782 C14H10+ 1 178.0777 2.54
  179.0855 C14H11+ 1 179.0855 -0.36
  181.1014 C14H13+ 1 181.1012 1.03
  183.0806 C13H11O+ 1 183.0804 1.1
  191.0857 C15H11+ 1 191.0855 0.75
  193.1012 C15H13+ 1 193.1012 0
  203.073 C15H9N+ 2 203.073 0.31
  204.081 C15H10N+ 2 204.0808 1.16
  206.0966 C15H12N+ 2 206.0964 0.83
  207.0801 C15H11O+ 1 207.0804 -1.48
  217.1018 C17H13+ 1 217.1012 2.89
  219.1042 C16H13N+ 2 219.1043 -0.2
  222.0916 C15H12NO+ 1 222.0913 0.95
  232.0759 C16H10NO+ 1 232.0757 0.83
  233.0837 C16H11NO+ 1 233.0835 0.99
  234.1278 C17H16N+ 2 234.1277 0.13
  235.0754 C16H11O2+ 1 235.0754 0.15
  235.1118 C17H15O+ 1 235.1117 0.17
  240.1024 C15H14NO2+ 1 240.1019 1.93
  250.0864 C16H12NO2+ 1 250.0863 0.67
  263.1068 C18H15O2+ 1 263.1067 0.65
  268.097 C16H14NO3+ 1 268.0968 0.6
  278.1179 C18H16NO2+ 1 278.1176 1.15
  296.1286 C18H18NO3+ 1 296.1281 1.56
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  70.0652 40179.7 29
  77.0386 3127.1 2
  103.0543 10765.3 7
  104.0493 3733.7 2
  105.0336 236998.1 176
  146.0599 4505.9 3
  165.0701 6914.4 5
  167.0856 4299.1 3
  176.062 2606.1 1
  178.0782 2824.3 2
  179.0855 13286.2 9
  181.1014 6378.2 4
  183.0806 635390.1 471
  191.0857 16984.1 12
  193.1012 3921 2
  203.073 4209.4 3
  204.081 103052.6 76
  206.0966 151904.1 112
  207.0801 16264 12
  217.1018 3714.3 2
  219.1042 5226.5 3
  222.0916 151844.6 112
  232.0759 1036027.1 769
  233.0837 8205.4 6
  234.1278 26230.6 19
  235.0754 5777.6 4
  235.1118 12898.8 9
  240.1024 3070.5 2
  250.0864 997182.1 740
  263.1068 1345052 999
  268.097 23131.9 17
  278.1179 8586.6 6
  296.1286 542948.6 403
//