ACCESSION: MSBNK-Eawag-EQ360259
RECORD_TITLE: Isoxaben; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-9359443ef4eeda462670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.52
  65.0032 C4HO- 1 65.0033 -1.05
  65.0145 C3HN2- 1 65.0145 0.13
  65.0397 C5H5- 1 65.0397 -0.06
  65.9985 C3NO- 1 65.9985 0.04
  80.0267 C5H4O- 1 80.0268 -0.29
  88.0193 C6H2N- 1 88.0193 0.65
  91.019 C6H3O- 1 91.0189 0.13
  93.0346 C6H5O- 1 93.0346 0.02
  105.0219 C6H3NO- 1 105.022 -0.88
  108.0216 C6H4O2- 1 108.0217 -0.63
  121.0295 C7H5O2- 1 121.0295 -0.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.0067 3022.2 25
  65.0032 13406.4 114
  65.0145 8160 69
  65.0397 3515.5 29
  65.9985 117372.1 999
  80.0267 3562.1 30
  88.0193 13920.4 118
  91.019 2301.8 19
  93.0346 16430.3 139
  105.0219 7712.6 65
  108.0216 9840.8 83
  121.0295 9061.8 77
//