ACCESSION: MSBNK-Eawag-EQ332252
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00di-5390000000-1064111002b4036cfbbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9934 CNO2- 1 57.9935 -0.89
  59.0012 CHNO2- 1 59.0013 -1.3
  59.9852 CO3- 1 59.9853 -1.71
  71.0502 C4H7O- 1 71.0502 -0.68
  92.0268 C6H4O- 1 92.0268 0.94
  93.0346 C6H5O- 1 93.0346 0.34
  95.0138 C5H3O2- 1 95.0139 -0.14
  102.0349 C7H4N- 1 102.0349 -0.12
  106.0425 C7H6O- 1 106.0424 0.72
  108.0217 C6H4O2- 1 108.0217 0.48
  118.03 C7H4NO- 1 118.0298 1.04
  119.0377 C7H5NO- 1 119.0377 0.23
  120.0455 C7H6NO- 1 120.0455 0.19
  121.0294 C7H5O2- 1 121.0295 -0.6
  123.0452 C7H7O2- 1 123.0452 0.38
  130.017 C7H2N2O- 1 130.0173 -2.32
  134.0246 C7H4NO2- 1 134.0248 -0.84
  146.0247 C8H4NO2- 1 146.0248 -0.29
  147.0325 C8H5NO2- 1 147.0326 -0.39
  148.0403 C8H6NO2- 1 148.0404 -0.35
  149.0243 C8H5O3- 1 149.0244 -0.72
  151.0274 C7H5NO3- 1 151.0275 -0.61
  162.0072 C7H2N2O3- 1 162.0071 0.8
  165.0431 C8H7NO3- 1 165.0431 0.05
  193.0869 C11H13O3- 1 193.087 -0.56
  204.0179 C9H4N2O4- 1 204.0177 1.3
  222.1136 C12H16NO3- 1 222.1136 -0.08
  237.1017 C12H15NO4- 1 237.1007 4.27
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.9934 443297.2 285
  59.0012 18251.8 11
  59.9852 2977.1 1
  71.0502 11204.8 7
  92.0268 15873.7 10
  93.0346 403586.6 259
  95.0138 11709.6 7
  102.0349 16569.6 10
  106.0425 3913.3 2
  108.0217 17688 11
  118.03 179930.2 115
  119.0377 65594.1 42
  120.0455 32816.8 21
  121.0294 3647.7 2
  123.0452 21068.1 13
  130.017 7225.2 4
  134.0246 3193.3 2
  146.0247 88913.2 57
  147.0325 33290.1 21
  148.0403 22919.6 14
  149.0243 40976.7 26
  151.0274 2804.8 1
  162.0072 2770.9 1
  165.0431 17433 11
  193.0869 2637.7 1
  204.0179 3581.1 2
  222.1136 1552630.5 999
  237.1017 2043.8 1
//