ACCESSION: MSBNK-Eawag-EQ360254
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 10.6 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$SPLASH: splash10-00si-2900000000-aab6922488bab1c9b0dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 -0.57
  65.0145 C3HN2- 1 65.0145 -0.18
  65.9985 C3NO- 1 65.9985 -0.11
  66.0349 C4H4N- 1 66.0349 -0.95
  72.9932 C2HO3- 1 72.9931 0.58
  77.0396 C6H5- 1 77.0397 -0.7
  81.0094 C3HN2O- 1 81.0094 -0.94
  81.0344 C5H5O- 1 81.0346 -2.45
  82.006 C4H2O2- 1 82.006 -0.83
  83.0502 C5H7O- 1 83.0502 -1.06
  91.0189 C6H3O- 1 91.0189 -0.2
  92.0268 C6H4O- 1 92.0268 -0.14
  93.0345 C6H5O- 1 93.0346 -0.63
  95.0138 C5H3O2- 1 95.0139 -0.35
  102.0349 C7H4N- 1 102.0349 -0.61
  105.0345 C7H5O- 1 105.0346 -0.84
  107.0501 C7H7O- 1 107.0502 -0.92
  108.0216 C6H4O2- 1 108.0217 -0.44
  108.0818 C7H10N- 1 108.0819 -0.86
  117.022 C7H3NO- 1 117.022 -0.19
  117.0347 C8H5O- 1 117.0346 0.7
  118.0298 C7H4NO- 1 118.0298 0.11
  120.0089 C6H2NO2- 1 120.0091 -1.43
  121.0295 C7H5O2- 1 121.0295 -0.27
  122.0372 C7H6O2- 1 122.0373 -0.97
  123.0087 C6H3O3- 1 123.0088 -0.63
  123.0452 C7H7O2- 1 123.0452 0.3
  132.0217 C8H4O2- 1 132.0217 0.47
  132.0455 C8H6NO- 1 132.0455 -0.13
  133.0169 C7H3NO2- 1 133.0169 -0.58
  133.0295 C8H5O2- 1 133.0295 -0.25
  134.0248 C7H4NO2- 1 134.0248 0.06
  134.0372 C8H6O2- 1 134.0373 -0.81
  135.0088 C7H3O3- 1 135.0088 0.31
  135.0452 C8H7O2- 1 135.0452 0.5
  136.0406 C7H6NO2- 1 136.0404 1.68
  136.1129 C9H14N- 1 136.1132 -1.71
  137.0606 C8H9O2- 1 137.0608 -1.19
  137.0719 C7H9N2O- 1 137.072 -0.63
  145.0167 C8H3NO2- 1 145.0169 -1.84
  146.0247 C8H4NO2- 1 146.0248 -0.22
  147.0326 C8H5NO2- 1 147.0326 0.29
  148.0404 C8H6NO2- 1 148.0404 -0.01
  149.0242 C8H5O3- 1 149.0244 -1.46
  149.0609 C9H9O2- 1 149.0608 0.85
  151.0399 C8H7O3- 1 151.0401 -0.85
  160.0405 C9H6NO2- 1 160.0404 0.49
  161.0244 C9H5O3- 1 161.0244 -0.11
  162.0197 C8H4NO3- 1 162.0197 0.45
  162.0321 C9H6O3- 1 162.0322 -1
  162.056 C9H8NO2- 1 162.0561 -0.07
  164.0353 C8H6NO3- 1 164.0353 -0.04
  164.0716 C9H10NO2- 1 164.0717 -0.74
  166.1111 C9H14N2O- 1 166.1112 -0.43
  172.0275 C9H4N2O2- 1 172.0278 -1.72
  172.0397 C10H6NO2- 1 172.0404 -3.85
  173.0114 C9H3NO3- 1 173.0118 -2.26
  174.0196 C9H4NO3- 1 174.0197 -0.27
  176.035 C9H6NO3- 1 176.0353 -1.91
  188.0351 C10H6NO3- 1 188.0353 -1.31
  190.0147 C9H4NO4- 1 190.0146 0.68
  206.0465 C10H8NO4- 1 206.0459 3.1
  220.0616 C11H10NO4- 1 220.0615 0.13
  273.0877 C14H13N2O4- 1 273.0881 -1.25
  287.1035 C15H15N2O4- 1 287.1037 -0.66
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  64.0067 18809.8 70
  65.0145 29376.1 110
  65.9985 250631.3 943
  66.0349 12919.4 48
  72.9932 145974.2 549
  77.0396 3116.3 11
  81.0094 5155.5 19
  81.0344 3006.6 11
  82.006 10918.2 41
  83.0502 19907.1 74
  91.0189 3611.4 13
  92.0268 35763.8 134
  93.0345 146014.9 549
  95.0138 20471.2 77
  102.0349 98398.7 370
  105.0345 75115.7 282
  107.0501 43878.8 165
  108.0216 47538.2 178
  108.0818 17408.4 65
  117.022 75256.6 283
  117.0347 5249.8 19
  118.0298 45372.8 170
  120.0089 31539.8 118
  121.0295 265346.6 999
  122.0372 21041.1 79
  123.0087 2405.2 9
  123.0452 17161.4 64
  132.0217 17274.1 65
  132.0455 119694.8 450
  133.0169 78047.7 293
  133.0295 241128.3 907
  134.0248 49441.3 186
  134.0372 59378.1 223
  135.0088 27366.9 103
  135.0452 22672.2 85
  136.0406 20636.3 77
  136.1129 15626.6 58
  137.0606 34324.9 129
  137.0719 4312.4 16
  145.0167 3193.2 12
  146.0247 58020.4 218
  147.0326 33587.4 126
  148.0404 169084.2 636
  149.0242 14089.5 53
  149.0609 2218.5 8
  151.0399 40541.3 152
  160.0405 8087.7 30
  161.0244 206274.1 776
  162.0197 35361.5 133
  162.0321 23563.5 88
  162.056 16240.9 61
  164.0353 19681.1 74
  164.0716 2685.4 10
  166.1111 48658.5 183
  172.0275 3155.5 11
  172.0397 3837 14
  173.0114 40032.6 150
  174.0196 3936.8 14
  176.035 20099.4 75
  188.0351 8821.1 33
  190.0147 16879 63
  206.0465 6727.9 25
  220.0616 7939 29
  273.0877 5053.3 19
  287.1035 11794.7 44
//