ACCESSION: MSBNK-Eawag-EQ360205
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-cd14c53df0d5d09c9759
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.63
  51.0229 C4H3+ 1 51.0229 -1.3
  53.0021 C3HO+ 1 53.0022 -1.15
  53.0386 C4H5+ 1 53.0386 -0.12
  55.0178 C3H3O+ 1 55.0178 -1.11
  57.0698 C4H9+ 1 57.0699 -0.64
  65.0384 C5H5+ 1 65.0386 -2.1
  66.0463 C5H6+ 1 66.0464 -1.24
  67.0542 C5H7+ 1 67.0542 -0.99
  75.0229 C6H3+ 1 75.0229 -1.02
  77.0385 C6H5+ 1 77.0386 -1.51
  78.0463 C6H6+ 1 78.0464 -0.79
  79.0542 C6H7+ 1 79.0542 -0.97
  81.0334 C5H5O+ 1 81.0335 -0.76
  81.0699 C6H9+ 1 81.0699 -0.33
  82.0412 C5H6O+ 1 82.0413 -1.42
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0256 C6H4O+ 1 92.0257 -0.61
  94.0413 C6H6O+ 1 94.0413 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.64
  105.0334 C7H5O+ 1 105.0335 -0.49
  105.0447 C6H5N2+ 1 105.0447 -0.33
  107.0127 C6H3O2+ 1 107.0128 -0.61
  107.0491 C7H7O+ 1 107.0491 -0.67
  109.0647 C7H9O+ 1 109.0648 -0.47
  120.0206 C7H4O2+ 1 120.0206 -0.26
  121.0284 C7H5O2+ 1 121.0284 -0.46
  122.0362 C7H6O2+ 1 122.0362 -0.58
  123.044 C7H7O2+ 1 123.0441 -0.78
  125.0233 C6H5O3+ 1 125.0233 -0.16
  125.0597 C7H9O2+ 1 125.0597 -0.21
  133.0285 C8H5O2+ 1 133.0284 0.41
  135.044 C8H7O2+ 1 135.0441 -0.64
  135.055 C7H7N2O+ 1 135.0553 -1.99
  137.0597 C8H9O2+ 1 137.0597 -0.41
  150.0311 C8H6O3+ 1 150.0311 -0.37
  165.0546 C9H9O3+ 1 165.0546 -0.37
  168.0416 C8H8O4+ 1 168.0417 -0.66
  182.0574 C9H10O4+ 1 182.0574 -0.06
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  50.0151 418939 2
  51.0229 715864.1 3
  53.0021 387719.2 1
  53.0386 3419119.5 16
  55.0178 812943.1 3
  57.0698 285000 1
  65.0384 700860.4 3
  66.0463 735934.8 3
  67.0542 402300.1 1
  75.0229 2486958 12
  77.0385 9627357 46
  78.0463 291541.7 1
  79.0542 16476538 79
  81.0334 1582273.9 7
  81.0699 1830569.5 8
  82.0412 451050.9 2
  91.0542 1147145.8 5
  92.0256 5680888 27
  94.0413 2601916 12
  95.0491 10769471 52
  105.0334 5014360.5 24
  105.0447 6847113.5 33
  107.0127 51033320 247
  107.0491 10583250 51
  109.0647 7378282 35
  120.0206 2756038.2 13
  121.0284 1493653.5 7
  122.0362 116495072 564
  123.044 365823.2 1
  125.0233 546465.6 2
  125.0597 3952529.2 19
  133.0285 356495.1 1
  135.044 12957016 62
  135.055 2620839 12
  137.0597 2209454.2 10
  150.0311 179704752 870
  165.0546 206152464 999
  168.0416 38542344 186
  182.0574 1625832.8 7
//