ACCESSION: MSBNK-Eawag-EQ360253
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00e9-2911000000-edd772d6b861a9395b3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9853 CO3- 1 59.9853 0.13
  64.0067 C3N2- 1 64.0067 0.05
  65.0145 C3HN2- 1 65.0145 0.28
  65.9985 C3NO- 1 65.9985 0.04
  72.9932 C2HO3- 1 72.9931 0.99
  77.0397 C6H5- 1 77.0397 0.08
  81.0093 C3HN2O- 1 81.0094 -1.43
  81.0346 C5H5O- 1 81.0346 -0.35
  82.0059 C4H2O2- 1 82.006 -1.56
  83.0502 C5H7O- 1 83.0502 -0.94
  92.0268 C6H4O- 1 92.0268 0.18
  93.0345 C6H5O- 1 93.0346 -0.63
  95.0139 C5H3O2- 1 95.0139 -0.03
  102.0349 C7H4N- 1 102.0349 -0.52
  105.0345 C7H5O- 1 105.0346 -0.65
  107.0502 C7H7O- 1 107.0502 -0.27
  108.0216 C6H4O2- 1 108.0217 -0.54
  108.0819 C7H10N- 1 108.0819 0.25
  117.022 C7H3NO- 1 117.022 -0.45
  118.0299 C7H4NO- 1 118.0298 0.62
  120.009 C6H2NO2- 1 120.0091 -0.85
  121.0295 C7H5O2- 1 121.0295 -0.11
  122.0373 C7H6O2- 1 122.0373 -0.15
  123.0085 C6H3O3- 1 123.0088 -2.17
  123.0452 C7H7O2- 1 123.0452 -0.02
  132.0454 C8H6NO- 1 132.0455 -0.36
  133.0169 C7H3NO2- 1 133.0169 0.1
  133.0295 C8H5O2- 1 133.0295 -0.25
  134.0248 C7H4NO2- 1 134.0248 0.58
  134.0373 C8H6O2- 1 134.0373 -0.21
  135.0088 C7H3O3- 1 135.0088 0.02
  135.0451 C8H7O2- 1 135.0452 -0.1
  136.0403 C7H6NO2- 1 136.0404 -0.53
  137.0608 C8H9O2- 1 137.0608 -0.39
  146.0248 C8H4NO2- 1 146.0248 0.33
  147.0325 C8H5NO2- 1 147.0326 -0.46
  147.0453 C9H7O2- 1 147.0452 1.07
  148.0404 C8H6NO2- 1 148.0404 0.19
  149.0243 C8H5O3- 1 149.0244 -0.86
  149.0609 C9H9O2- 1 149.0608 0.52
  151.0401 C8H7O3- 1 151.0401 0.15
  160.0404 C9H6NO2- 1 160.0404 -0.08
  161.0244 C9H5O3- 1 161.0244 -0.11
  162.0201 C8H4NO3- 1 162.0197 2.43
  162.0323 C9H6O3- 1 162.0322 0.29
  162.0561 C9H8NO2- 1 162.0561 0.11
  164.0354 C8H6NO3- 1 164.0353 0.33
  164.0716 C9H10NO2- 1 164.0717 -0.5
  166.1111 C9H14N2O- 1 166.1112 -0.13
  167.1185 C9H15N2O- 1 167.119 -2.73
  172.0402 C10H6NO2- 1 172.0404 -1.41
  173.0118 C9H3NO3- 1 173.0118 -0.3
  174.02 C9H4NO3- 1 174.0197 2.09
  176.0353 C9H6NO3- 1 176.0353 0.19
  179.035 C9H7O4- 1 179.035 -0.12
  181.0505 C9H9O4- 1 181.0506 -0.51
  188.0352 C10H6NO3- 1 188.0353 -0.41
  190.0145 C9H4NO4- 1 190.0146 -0.53
  202.0514 C11H8NO3- 1 202.051 2.05
  205.0379 C10H7NO4- 1 205.0381 -0.86
  206.046 C10H8NO4- 1 206.0459 0.58
  215.0461 C11H7N2O3- 1 215.0462 -0.58
  220.0615 C11H10NO4- 1 220.0615 -0.23
  273.0879 C14H13N2O4- 1 273.0881 -0.7
  287.1034 C15H15N2O4- 1 287.1037 -1.19
  331.1664 C18H23N2O4- 1 331.1663 0.09
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  59.9853 4277.9 8
  64.0067 13547.6 27
  65.0145 23489.1 47
  65.9985 126625.8 256
  72.9932 492739.5 999
  77.0397 11076.6 22
  81.0093 3885.7 7
  81.0346 3409.6 6
  82.0059 2374.9 4
  83.0502 16953.8 34
  92.0268 5206.4 10
  93.0345 258306.2 523
  95.0139 11054.9 22
  102.0349 139265.2 282
  105.0345 89855.6 182
  107.0502 122264.5 247
  108.0216 11835.9 23
  108.0819 2863.7 5
  117.022 13991.5 28
  118.0299 51642.9 104
  120.009 9473 19
  121.0295 231735.2 469
  122.0373 54500.6 110
  123.0085 2618.5 5
  123.0452 23962 48
  132.0454 252528.2 511
  133.0169 12406.1 25
  133.0295 133955.2 271
  134.0248 21366.1 43
  134.0373 85620.8 173
  135.0088 9957.8 20
  135.0451 116021.9 235
  136.0403 14504.1 29
  137.0608 406730.7 824
  146.0248 36346.6 73
  147.0325 28425 57
  147.0453 10969.8 22
  148.0404 213496.7 432
  149.0243 16120.2 32
  149.0609 13206 26
  151.0401 80178.9 162
  160.0404 19571.6 39
  161.0244 160311 325
  162.0201 36341.7 73
  162.0323 133342.8 270
  162.0561 115505.9 234
  164.0354 35457.6 71
  164.0716 46646.3 94
  166.1111 48679 98
  167.1185 3953.1 8
  172.0402 5194.9 10
  173.0118 19934.8 40
  174.02 3182.8 6
  176.0353 50870.7 103
  179.035 2381.4 4
  181.0505 30907.5 62
  188.0352 41186.7 83
  190.0145 53621 108
  202.0514 9073.2 18
  205.0379 61088 123
  206.046 24826.1 50
  215.0461 3796.1 7
  220.0615 334682.7 678
  273.0879 13560.3 27
  287.1034 13919.8 28
  331.1664 363475.8 736
//