ACCESSION: MSBNK-Eawag-EQ332255
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-4900000000-15c66804db050221c331
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9934 CNO2- 1 57.9935 -0.89
  82.006 C4H2O2- 1 82.006 0.03
  90.035 C6H4N- 1 90.0349 0.86
  92.0268 C6H4O- 1 92.0268 0.4
  93.0345 C6H5O- 1 93.0346 -0.41
  95.0139 C5H3O2- 1 95.0139 0.6
  95.0502 C6H7O- 1 95.0502 -0.3
  102.035 C7H4N- 1 102.0349 0.95
  108.0217 C6H4O2- 1 108.0217 0.11
  118.03 C7H4NO- 1 118.0298 1.04
  120.0455 C7H6NO- 1 120.0455 0.02
  121.0296 C7H5O2- 1 121.0295 0.39
  123.0087 C6H3O3- 1 123.0088 -0.39
  123.0452 C7H7O2- 1 123.0452 0.63
  146.0247 C8H4NO2- 1 146.0248 -0.08
  147.0327 C8H5NO2- 1 147.0326 0.9
  148.0403 C8H6NO2- 1 148.0404 -0.82
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.9934 123021.2 327
  82.006 8080.2 21
  90.035 2219.8 5
  92.0268 54876.3 146
  93.0345 14443.7 38
  95.0139 43595.3 116
  95.0502 10504.7 27
  102.035 4246.2 11
  108.0217 46437.6 123
  118.03 375277.2 999
  120.0455 35774.3 95
  121.0296 2197.4 5
  123.0087 7282.5 19
  123.0452 18252.6 48
  146.0247 36238.8 96
  147.0327 2172 5
  148.0403 3159.8 8
//