ACCESSION: MSBNK-LCSB-LU133602
RECORD_TITLE: Isoxadifen-ethyl; LC-ESI-QFT; MS2; CE: 30; 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 9589
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9587
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14475155
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$SPLASH: splash10-001i-0290000000-4a939bba2894e38607e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.57
  77.0386 C6H5+ 1 77.0386 -0.03
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0542 C8H7+ 1 103.0542 0.19
  104.0495 C7H6N+ 1 104.0495 0.33
  105.0336 C7H5O+ 1 105.0335 0.57
  128.0493 C9H6N+ 1 128.0495 -1.22
  130.0287 C8H4NO+ 1 130.0287 -0.38
  146.0602 C9H8NO+ 1 146.06 1.32
  165.0698 C13H9+ 1 165.0699 -0.42
  166.0777 C13H10+ 1 166.0777 -0.21
  167.0858 C13H11+ 1 167.0855 1.81
  176.0623 C14H8+ 1 176.0621 1.24
  177.0697 C14H9+ 1 177.0699 -0.74
  178.0778 C14H10+ 1 178.0777 0.74
  179.0857 C14H11+ 1 179.0855 1.18
  181.1012 C14H13+ 1 181.1012 -0.07
  183.0806 C13H11O+ 1 183.0804 0.6
  191.0856 C15H11+ 1 191.0855 0.27
  192.0937 C15H12+ 1 192.0934 1.88
  193.0884 C14H11N+ 2 193.0886 -1.09
  193.1011 C15H13+ 1 193.1012 -0.4
  194.0964 C14H12N+ 2 194.0964 -0.28
  195.0809 C14H11O+ 1 195.0804 2.51
  202.0778 C16H10+ 1 202.0777 0.57
  203.0734 C15H9N+ 1 203.073 2.34
  204.0809 C15H10N+ 2 204.0808 0.56
  205.0647 C15H9O+ 1 205.0648 -0.21
  205.0888 C15H11N+ 2 205.0886 0.88
  206.0965 C15H12N+ 2 206.0964 0.39
  207.0805 C15H11O+ 1 207.0804 0.44
  217.102 C17H13+ 1 217.1012 3.59
  219.1044 C16H13N+ 2 219.1043 0.7
  222.0914 C15H12NO+ 1 222.0913 0.47
  232.0758 C16H10NO+ 1 232.0757 0.31
  233.0835 C16H11NO+ 1 233.0835 0.01
  234.1278 C17H16N+ 2 234.1277 0.52
  235.0755 C16H11O2+ 1 235.0754 0.41
  235.1118 C17H15O+ 1 235.1117 0.3
  240.1016 C15H14NO2+ 1 240.1019 -1.18
  250.0863 C16H12NO2+ 1 250.0863 0.06
  263.1067 C18H15O2+ 1 263.1067 0.3
  268.0973 C16H14NO3+ 1 268.0968 1.97
  278.1176 C18H16NO2+ 1 278.1176 0.17
  296.1282 C18H18NO3+ 1 296.1281 0.11
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  70.0652 19608.4 9
  77.0386 3461.4 1
  95.0491 6046.5 2
  103.0542 19042.7 9
  104.0495 12439.2 5
  105.0336 595726.8 286
  128.0493 3822.2 1
  130.0287 4771.5 2
  146.0602 7107.9 3
  165.0698 19191.2 9
  166.0777 6235.8 2
  167.0858 5763.7 2
  176.0623 4900.6 2
  177.0697 6934.2 3
  178.0778 11031.9 5
  179.0857 27985 13
  181.1012 2694 1
  183.0806 264681.4 127
  191.0856 185760 89
  192.0937 5945.6 2
  193.0884 2844.8 1
  193.1011 4947.9 2
  194.0964 20951.5 10
  195.0809 5267.2 2
  202.0778 4967.3 2
  203.0734 8798.6 4
  204.0809 642260.8 308
  205.0647 3335.8 1
  205.0888 10300.2 4
  206.0965 175515.5 84
  207.0805 173769.7 83
  217.102 2589.1 1
  219.1044 9098.3 4
  222.0914 96801.5 46
  232.0758 2077866.6 999
  233.0835 21793.4 10
  234.1278 7730.6 3
  235.0755 51047 24
  235.1118 105832.9 50
  240.1016 6088.8 2
  250.0863 121878.7 58
  263.1067 557383 267
  268.0973 10955.9 5
  278.1176 7465.7 3
  296.1282 21146 10
//