ACCESSION: MSBNK-Eawag-EQ332253
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0aor-7900000000-789660a43653a49880b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9934 CNO2- 1 57.9935 -0.72
  59.0013 CHNO2- 1 59.0013 -0.29
  82.0059 C4H2O2- 1 82.006 -1.19
  92.0268 C6H4O- 1 92.0268 0.29
  93.0346 C6H5O- 1 93.0346 0.23
  95.0139 C5H3O2- 1 95.0139 0.6
  102.035 C7H4N- 1 102.0349 1.25
  106.0426 C7H6O- 1 106.0424 2.14
  108.0217 C6H4O2- 1 108.0217 0.48
  118.03 C7H4NO- 1 118.0298 1.12
  119.0376 C7H5NO- 1 119.0377 -0.27
  120.0456 C7H6NO- 1 120.0455 0.52
  121.0296 C7H5O2- 1 121.0295 0.39
  123.0086 C6H3O3- 1 123.0088 -1.69
  123.0452 C7H7O2- 1 123.0452 0.38
  130.0171 C7H2N2O- 1 130.0173 -1.62
  134.0246 C7H4NO2- 1 134.0248 -1.06
  146.0248 C8H4NO2- 1 146.0248 -0.01
  147.0326 C8H5NO2- 1 147.0326 0.36
  148.0405 C8H6NO2- 1 148.0404 0.39
  149.0242 C8H5O3- 1 149.0244 -1.26
  151.0273 C7H5NO3- 1 151.0275 -1.53
  165.0431 C8H7NO3- 1 165.0431 -0.25
  222.1137 C12H16NO3- 1 222.1136 0.64
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.9934 309709.5 999
  59.0013 9756.8 31
  82.0059 1826.9 5
  92.0268 43038.4 138
  93.0346 89722.6 289
  95.0139 30210.6 97
  102.035 15590.4 50
  106.0426 6900.5 22
  108.0217 39947.8 128
  118.03 294118.7 948
  119.0376 24134 77
  120.0456 32258.8 104
  121.0296 9162.3 29
  123.0086 2205.4 7
  123.0452 34413.3 111
  130.0171 2611.6 8
  134.0246 3315.1 10
  146.0248 71285.1 229
  147.0326 18650.2 60
  148.0405 28533.7 92
  149.0242 10439.3 33
  151.0273 1780.3 5
  165.0431 2546.8 8
  222.1137 57697.3 186
//