ACCESSION: MSBNK-Eawag-EQ332256
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-3900000000-a41498b64629a3eda39c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9934 CNO2- 1 57.9935 -0.55
  90.035 C6H4N- 1 90.0349 1.19
  92.0268 C6H4O- 1 92.0268 0.29
  93.0346 C6H5O- 1 93.0346 0.66
  95.0139 C5H3O2- 1 95.0139 0.5
  95.0501 C6H7O- 1 95.0502 -1.56
  102.035 C7H4N- 1 102.0349 0.46
  108.0218 C6H4O2- 1 108.0217 1.04
  118.03 C7H4NO- 1 118.0298 1.12
  120.0455 C7H6NO- 1 120.0455 -0.14
  123.0453 C7H7O2- 1 123.0452 1.28
  146.0247 C8H4NO2- 1 146.0248 -0.22
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.9934 75436.4 208
  90.035 10820.4 29
  92.0268 41463.3 114
  93.0346 12776.1 35
  95.0139 36709.3 101
  95.0501 6252.3 17
  102.035 2193.5 6
  108.0218 35972.5 99
  118.03 361371.7 999
  120.0455 25940.1 71
  123.0453 7616.8 21
  146.0247 24169.5 66
//