ACCESSION: MSBNK-Eawag-EQ332201
RECORD_TITLE: Bufexamac; LC-ESI-QFT; MS2; CE: 15; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 224.1282
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1281
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$SPLASH: splash10-03di-0920000000-9e2d982e08339f818cf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.065 C6H8N+ 1 94.0651 -1.34
  95.0492 C6H7O+ 1 95.0491 0.3
  107.0491 C7H7O+ 1 107.0491 -0.39
  108.0443 C6H6NO+ 1 108.0444 -0.46
  122.06 C7H8NO+ 1 122.06 -0.41
  135.0439 C8H7O2+ 1 135.0441 -1.08
  150.055 C8H8NO2+ 1 150.055 0.03
  163.1117 C11H15O+ 1 163.1117 -0.07
  168.0654 C8H10NO3+ 1 168.0655 -0.47
  191.1064 C12H15O2+ 1 191.1067 -1.08
  206.1175 C12H16NO2+ 1 206.1176 -0.41
  207.1255 C12H17NO2+ 1 207.1254 0.72
  224.1281 C12H18NO3+ 1 224.1281 -0.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  94.065 531181.8 1
  95.0492 616076.2 1
  107.0491 120714328 353
  108.0443 2023947 5
  122.06 10867224 31
  135.0439 1100708.4 3
  150.055 20814094 60
  163.1117 341418176 999
  168.0654 19537208 57
  191.1064 734288.1 2
  206.1175 873515.9 2
  207.1255 936153.8 2
  224.1281 164362544 480
//