ACCESSION: MSBNK-Eawag-EQ360256
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 10.6 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$SPLASH: splash10-01c0-5900000000-fc19637e361a57138caf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.05
  65.0033 C4HO- 1 65.0033 0.18
  65.0145 C3HN2- 1 65.0145 0.13
  65.9985 C3NO- 1 65.9985 0.04
  66.0349 C4H4N- 1 66.0349 -0.5
  72.9932 C2HO3- 1 72.9931 0.58
  81.0346 C5H5O- 1 81.0346 0.64
  82.006 C4H2O2- 1 82.006 -0.34
  89.0271 C6H3N- 1 89.0271 -0.42
  89.0396 C7H5- 1 89.0397 -1.05
  91.0189 C6H3O- 1 91.0189 -0.53
  92.0268 C6H4O- 1 92.0268 -0.14
  93.0345 C6H5O- 1 93.0346 -0.84
  94.006 C5H2O2- 1 94.006 -0.72
  95.0138 C5H3O2- 1 95.0139 -0.35
  102.035 C7H4N- 1 102.0349 1.25
  105.022 C6H3NO- 1 105.022 -0.31
  105.0346 C7H5O- 1 105.0346 -0.27
  108.0217 C6H4O2- 1 108.0217 -0.17
  108.0819 C7H10N- 1 108.0819 0.16
  117.0221 C7H3NO- 1 117.022 0.92
  117.0346 C8H5O- 1 117.0346 0.18
  118.0299 C7H4NO- 1 118.0298 0.53
  120.009 C6H2NO2- 1 120.0091 -0.6
  121.0295 C7H5O2- 1 121.0295 -0.02
  123.0089 C6H3O3- 1 123.0088 1.48
  123.0447 C7H7O2- 1 123.0452 -4.01
  132.0092 C7H2NO2- 1 132.0091 0.74
  132.0216 C8H4O2- 1 132.0217 -0.89
  133.0169 C7H3NO2- 1 133.0169 -0.35
  133.0294 C8H5O2- 1 133.0295 -0.4
  134.0248 C7H4NO2- 1 134.0248 0.13
  135.0088 C7H3O3- 1 135.0088 0.02
  146.0248 C8H4NO2- 1 146.0248 0.33
  147.0327 C8H5NO2- 1 147.0326 1.11
  148.0404 C8H6NO2- 1 148.0404 -0.28
  161.0244 C9H5O3- 1 161.0244 -0.11
  162.0199 C8H4NO3- 1 162.0197 1.63
  172.0275 C9H4N2O2- 1 172.0278 -1.89
  173.0116 C9H3NO3- 1 173.0118 -1.63
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  64.0067 11977 46
  65.0033 1907.2 7
  65.0145 23374.8 90
  65.9985 258505.5 999
  66.0349 30870.4 119
  72.9932 9069.4 35
  81.0346 2810.7 10
  82.006 22780.9 88
  89.0271 4677.1 18
  89.0396 3382.2 13
  91.0189 23618.6 91
  92.0268 72058 278
  93.0345 46592 180
  94.006 2420.3 9
  95.0138 49376.5 190
  102.035 9504.1 36
  105.022 33412.1 129
  105.0346 8282 32
  108.0217 96818.5 374
  108.0819 14600.6 56
  117.0221 39117.5 151
  117.0346 22843.1 88
  118.0299 23450.8 90
  120.009 20421.5 78
  121.0295 215687.4 833
  123.0089 4246.7 16
  123.0447 2377.7 9
  132.0092 8313.3 32
  132.0216 2168 8
  133.0169 130271.6 503
  133.0294 112295.8 433
  134.0248 26309.5 101
  135.0088 4587.6 17
  146.0248 14849.6 57
  147.0327 3927.4 15
  148.0404 22454.3 86
  161.0244 43925.4 169
  162.0199 3980.9 15
  172.0275 2235.8 8
  173.0116 12050.5 46
//