ACCESSION: MSBNK-Eawag-EQ332254
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-066r-5900000000-91ae318ee7bf4a0c8ebb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9934 CNO2- 1 57.9935 -0.72
  59.0013 CHNO2- 1 59.0013 0.39
  71.0504 C4H7O- 1 71.0502 1.85
  82.0061 C4H2O2- 1 82.006 1
  92.0268 C6H4O- 1 92.0268 0.29
  93.0347 C6H5O- 1 93.0346 0.77
  95.0139 C5H3O2- 1 95.0139 0.5
  102.035 C7H4N- 1 102.0349 1.15
  106.0425 C7H6O- 1 106.0424 0.53
  108.0217 C6H4O2- 1 108.0217 0.48
  118.03 C7H4NO- 1 118.0298 1.12
  119.0378 C7H5NO- 1 119.0377 0.74
  120.0455 C7H6NO- 1 120.0455 -0.06
  123.0087 C6H3O3- 1 123.0088 -0.31
  123.0452 C7H7O2- 1 123.0452 0.46
  130.0177 C7H2N2O- 1 130.0173 2.99
  134.0246 C7H4NO2- 1 134.0248 -0.91
  146.0247 C8H4NO2- 1 146.0248 -0.22
  147.0328 C8H5NO2- 1 147.0326 1.79
  148.0405 C8H6NO2- 1 148.0404 0.39
  149.0246 C8H5O3- 1 149.0244 0.89
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.9934 217283.5 528
  59.0013 8328 20
  71.0504 2556.2 6
  82.0061 3339 8
  92.0268 75175 182
  93.0347 24720.4 60
  95.0139 47998.4 116
  102.035 7466 18
  106.0425 4605.8 11
  108.0217 56785.7 138
  118.03 410907 999
  119.0378 3310.6 8
  120.0455 39716.7 96
  123.0087 7381.2 17
  123.0452 32802.4 79
  130.0177 2212.4 5
  134.0246 2322.1 5
  146.0247 42756.5 103
  147.0328 1761.7 4
  148.0405 13300.1 32
  149.0246 1827.3 4
//