ACCESSION: MSBNK-Eawag-EQ360204
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3602

CH$NAME: Isoxaben
CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄N₂O₄
CH$EXACT_MASS: 332.17361
CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC
CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
CH$LINK: CAS 82558-50-7
CH$LINK: CHEBI 63956
CH$LINK: KEGG C18504
CH$LINK: PUBCHEM CID:73672
CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66323
CH$LINK: COMPTOX DTXSID8024159

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 333.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809
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 1.9.6

PK$SPLASH: splash10-014i-0900000000-1fd53c54e954d2ffd622
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0542 C6H7+ 1 79.0542 -0.97
  81.0334 C5H5O+ 1 81.0335 -1
  81.0698 C6H9+ 1 81.0699 -0.58
  91.0543 C7H7+ 1 91.0542 0.48
  92.0255 C6H4O+ 1 92.0257 -1.91
  94.0413 C6H6O+ 1 94.0413 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.54
  105.0334 C7H5O+ 1 105.0335 -0.49
  105.0447 C6H5N2+ 1 105.0447 -0.61
  107.0126 C6H3O2+ 1 107.0128 -1.27
  107.0491 C7H7O+ 1 107.0491 -0.76
  109.0647 C7H9O+ 1 109.0648 -0.47
  120.0204 C7H4O2+ 1 120.0206 -1.09
  122.0362 C7H6O2+ 1 122.0362 -0.42
  125.0597 C7H9O2+ 1 125.0597 -0.13
  135.0439 C8H7O2+ 1 135.0441 -0.78
  135.0551 C7H7N2O+ 1 135.0553 -1.48
  137.0597 C8H9O2+ 1 137.0597 0.25
  150.0311 C8H6O3+ 1 150.0311 -0.37
  165.0545 C9H9O3+ 1 165.0546 -0.55
  168.0416 C8H8O4+ 1 168.0417 -0.95
  182.0574 C9H10O4+ 1 182.0574 -0.06
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0385 945880.9 1
  77.0384 2606733 5
  79.0542 9473417 19
  81.0334 747921.9 1
  81.0698 1007759.8 2
  91.0543 495387.2 1
  92.0255 1307253.2 2
  94.0413 1043092.2 2
  95.0491 2690213.5 5
  105.0334 2833031.5 5
  105.0447 1744021.8 3
  107.0126 6376310 13
  107.0491 10560609 22
  109.0647 4466759 9
  120.0204 638416.2 1
  122.0362 24689136 51
  125.0597 2258491 4
  135.0439 6700067 13
  135.0551 1420008.6 2
  137.0597 2343634.8 4
  150.0311 108145632 225
  165.0545 478573120 999
  168.0416 20280982 42
  182.0574 1005036.1 2
//