ACCESSION: MSBNK-Eawag-EQ360206
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0kmi-1900000000-110249c44ee48d4251e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -3.03
  51.0227 C4H3+ 1 51.0229 -4.44
  53.002 C3HO+ 1 53.0022 -3.98
  53.0386 C4H5+ 1 53.0386 -0.12
  55.0178 C3H3O+ 1 55.0178 -1.29
  63.0228 C5H3+ 1 63.0229 -2.64
  64.0306 C5H4+ 1 64.0308 -1.59
  65.0385 C5H5+ 1 65.0386 -1.33
  66.0464 C5H6+ 1 66.0464 -0.63
  67.0542 C5H7+ 1 67.0542 -0.84
  68.9971 C3HO2+ 1 68.9971 -0.37
  75.0228 C6H3+ 1 75.0229 -1.15
  77.0385 C6H5+ 1 77.0386 -1.38
  78.0463 C6H6+ 1 78.0464 -1.05
  79.0178 C5H3O+ 1 79.0178 -1.15
  79.0542 C6H7+ 1 79.0542 -0.97
  81.0335 C5H5O+ 1 81.0335 -0.51
  81.0698 C6H9+ 1 81.0699 -0.7
  82.0412 C5H6O+ 1 82.0413 -1.05
  91.0542 C7H7+ 1 91.0542 -0.4
  92.0256 C6H4O+ 1 92.0257 -0.61
  93.0334 C6H5O+ 1 93.0335 -1.3
  94.0413 C6H6O+ 1 94.0413 -0.49
  95.0491 C6H7O+ 1 95.0491 -0.54
  103.0178 C7H3O+ 1 103.0178 -0.59
  105.0335 C7H5O+ 1 105.0335 -0.2
  105.0447 C6H5N2+ 1 105.0447 -0.23
  107.0127 C6H3O2+ 1 107.0128 -0.71
  109.0647 C7H9O+ 1 109.0648 -0.75
  119.0127 C7H3O2+ 1 119.0128 -0.8
  120.0206 C7H4O2+ 1 120.0206 -0.09
  121.0284 C7H5O2+ 1 121.0284 -0.46
  122.0362 C7H6O2+ 1 122.0362 -0.66
  125.0233 C6H5O3+ 1 125.0233 -0.24
  125.0597 C7H9O2+ 1 125.0597 -0.29
  135.044 C8H7O2+ 1 135.0441 -0.64
  135.055 C7H7N2O+ 1 135.0553 -2.14
  137.0595 C8H9O2+ 1 137.0597 -1.79
  138.0313 C7H6O3+ 1 138.0311 1.12
  139.0389 C7H7O3+ 1 139.039 -0.65
  150.0311 C8H6O3+ 1 150.0311 -0.3
  165.0546 C9H9O3+ 1 165.0546 -0.12
  168.0417 C8H8O4+ 1 168.0417 -0.36
  182.0573 C9H10O4+ 1 182.0574 -0.22
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.0149 909771.4 5
  51.0227 1382499.4 8
  53.002 944667.5 5
  53.0386 4903880 29
  55.0178 2093813.2 12
  63.0228 747324.8 4
  64.0306 567936.8 3
  65.0385 1208403.4 7
  66.0464 2029955.8 12
  67.0542 371247 2
  68.9971 384489.5 2
  75.0228 7361760 43
  77.0385 15094387 89
  78.0463 351875.7 2
  79.0178 2935541 17
  79.0542 11631673 69
  81.0335 1465367.5 8
  81.0698 1060730.9 6
  82.0412 462396.7 2
  91.0542 580472.3 3
  92.0256 14967327 89
  93.0334 343838.3 2
  94.0413 3775176.2 22
  95.0491 16474249 97
  103.0178 374841.6 2
  105.0335 3343857.8 19
  105.0447 9828196 58
  107.0127 160395456 953
  109.0647 4262522.5 25
  119.0127 609479.8 3
  120.0206 5588473 33
  121.0284 2391609.5 14
  122.0362 167977568 999
  125.0233 2064415.2 12
  125.0597 2577402 15
  135.044 8335285 49
  135.055 1441201.6 8
  137.0595 626658.1 3
  138.0313 293950.8 1
  139.0389 396493.2 2
  150.0311 105774528 629
  165.0546 46693368 277
  168.0417 24505764 145
  182.0573 1052171.8 6
//