ACCESSION: MSBNK-Eawag-EQ332251
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3322

CH$NAME: Bufexamac
CH$NAME: 2-(4-butoxyphenyl)-N-hydroxyacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₃
CH$EXACT_MASS: 223.12084
CH$SMILES: CCCCOC1=CC=C(C=C1)CC(=O)NO
CH$IUPAC: InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
CH$LINK: CAS 2438-72-4
CH$LINK: KEGG D01271
CH$LINK: PUBCHEM CID:2466
CH$LINK: INCHIKEY MXJWRABVEGLYDG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2372
CH$LINK: COMPTOX DTXSID7045368

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.1136
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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$SPLASH: splash10-00di-1090000000-f24ae0d85b1376dd6695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9934 CNO2- 1 57.9935 -0.89
  59.0012 CHNO2- 1 59.0013 -1.98
  71.0503 C4H7O- 1 71.0502 0.59
  93.0346 C6H5O- 1 93.0346 0.34
  102.0348 C7H4N- 1 102.0349 -0.91
  108.0217 C6H4O2- 1 108.0217 0.11
  118.03 C7H4NO- 1 118.0298 1.04
  119.0377 C7H5NO- 1 119.0377 0.15
  120.0455 C7H6NO- 1 120.0455 0.35
  121.0294 C7H5O2- 1 121.0295 -0.44
  123.045 C7H7O2- 1 123.0452 -1.08
  146.0248 C8H4NO2- 1 146.0248 0.12
  147.0325 C8H5NO2- 1 147.0326 -0.46
  148.0403 C8H6NO2- 1 148.0404 -0.35
  149.0243 C8H5O3- 1 149.0244 -0.65
  165.0429 C8H7NO3- 1 165.0431 -1.52
  192.0173 C8H4N2O4- 1 192.0177 -1.9
  193.0866 C11H13O3- 1 193.087 -2.27
  222.1136 C12H16NO3- 1 222.1136 -0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.9934 398406.4 77
  59.0012 20558.1 4
  71.0503 12630.7 2
  93.0346 569744.1 111
  102.0348 11404.8 2
  108.0217 14683.9 2
  118.03 94143.8 18
  119.0377 48898.5 9
  120.0455 22742.4 4
  121.0294 9102.3 1
  123.045 5480.3 1
  146.0248 77129.5 15
  147.0325 28092 5
  148.0403 14697.7 2
  149.0243 48797.9 9
  165.0429 24918.7 4
  192.0173 9714 1
  193.0866 5461.9 1
  222.1136 5109608.5 999
//