ACCESSION: MSBNK-Eawag-EQ360255
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 331.1659
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1663
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$SPLASH: splash10-01c0-3900000000-864a1738a0b937e3be98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.05
  65.0145 C3HN2- 1 65.0145 -0.02
  65.9985 C3NO- 1 65.9985 -0.11
  66.035 C4H4N- 1 66.0349 0.56
  72.9932 C2HO3- 1 72.9931 0.86
  81.0345 C5H5O- 1 81.0346 -0.97
  82.0059 C4H2O2- 1 82.006 -1.19
  83.0502 C5H7O- 1 83.0502 -0.34
  89.0269 C6H3N- 1 89.0271 -2.33
  91.0187 C6H3O- 1 91.0189 -2.18
  92.0268 C6H4O- 1 92.0268 0.07
  93.0345 C6H5O- 1 93.0346 -0.63
  94.0059 C5H2O2- 1 94.006 -0.83
  95.0139 C5H3O2- 1 95.0139 -0.03
  102.0349 C7H4N- 1 102.0349 -0.32
  105.0219 C6H3NO- 1 105.022 -1.16
  105.0346 C7H5O- 1 105.0346 0.49
  107.0502 C7H7O- 1 107.0502 -0.55
  108.0217 C6H4O2- 1 108.0217 0.02
  108.0819 C7H10N- 1 108.0819 0.34
  117.0221 C7H3NO- 1 117.022 0.58
  117.0345 C8H5O- 1 117.0346 -0.41
  118.0298 C7H4NO- 1 118.0298 -0.4
  120.009 C6H2NO2- 1 120.0091 -1.1
  121.0295 C7H5O2- 1 121.0295 -0.19
  122.0371 C7H6O2- 1 122.0373 -1.79
  123.045 C7H7O2- 1 123.0452 -1
  132.0091 C7H2NO2- 1 132.0091 -0.09
  132.0216 C8H4O2- 1 132.0217 -0.44
  132.0455 C8H6NO- 1 132.0455 -0.13
  133.0169 C7H3NO2- 1 133.0169 -0.28
  133.0295 C8H5O2- 1 133.0295 -0.25
  134.0248 C7H4NO2- 1 134.0248 0.06
  134.0373 C8H6O2- 1 134.0373 -0.13
  135.0088 C7H3O3- 1 135.0088 0.31
  135.0451 C8H7O2- 1 135.0452 -0.39
  136.0401 C7H6NO2- 1 136.0404 -2.44
  136.1128 C9H14N- 1 136.1132 -3.11
  137.0716 C7H9N2O- 1 137.072 -2.89
  145.0168 C8H3NO2- 1 145.0169 -0.88
  146.0247 C8H4NO2- 1 146.0248 -0.08
  147.0325 C8H5NO2- 1 147.0326 -0.18
  148.0404 C8H6NO2- 1 148.0404 0.32
  149.0243 C8H5O3- 1 149.0244 -0.72
  151.04 C8H7O3- 1 151.0401 -0.32
  161.0244 C9H5O3- 1 161.0244 0.08
  162.0197 C8H4NO3- 1 162.0197 0.33
  166.1109 C9H14N2O- 1 166.1112 -1.45
  172.0281 C9H4N2O2- 1 172.0278 1.65
  173.0116 C9H3NO3- 1 173.0118 -1.57
  176.0352 C9H6NO3- 1 176.0353 -0.38
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  64.0067 8196.9 34
  65.0145 19550.8 83
  65.9985 235219.5 999
  66.035 26149.5 111
  72.9932 29676.3 126
  81.0345 7701.4 32
  82.0059 18941.2 80
  83.0502 3067.7 13
  89.0269 2490.2 10
  91.0187 8649.4 36
  92.0268 54060.9 229
  93.0345 50583.8 214
  94.0059 2492.1 10
  95.0139 32885.2 139
  102.0349 28400.1 120
  105.0219 10037.9 42
  105.0346 18628.5 79
  107.0502 15387 65
  108.0217 76660.4 325
  108.0819 24753.7 105
  117.0221 66433.2 282
  117.0345 21270.6 90
  118.0298 30769.7 130
  120.009 29003 123
  121.0295 225899.6 959
  122.0371 2252.2 9
  123.045 5096.1 21
  132.0091 10576.2 44
  132.0216 16327.1 69
  132.0455 26215 111
  133.0169 130052.3 552
  133.0295 156198.3 663
  134.0248 40103.2 170
  134.0373 12682.7 53
  135.0088 20692.1 87
  135.0451 2071.7 8
  136.0401 2707.9 11
  136.1128 7231.9 30
  137.0716 3318.1 14
  145.0168 3288.4 13
  146.0247 31319.8 133
  147.0325 20958.9 89
  148.0404 75865.1 322
  149.0243 3338.2 14
  151.04 8831 37
  161.0244 109989.5 467
  162.0197 13438.1 57
  166.1109 11849 50
  172.0281 2812 11
  173.0116 19420.7 82
  176.0352 2654.7 11
//