ACCESSION: MSBNK-Eawag-EQ332203
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 224.1282
MS$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$SPLASH: splash10-0a4i-0900000000-9de68224c670d85b5621
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.58
  77.0385 C6H5+ 1 77.0386 -1.38
  79.0542 C6H7+ 1 79.0542 -0.21
  94.0651 C6H8N+ 1 94.0651 -0.38
  95.0491 C6H7O+ 1 95.0491 -0.43
  104.0496 C7H6N+ 1 104.0495 1
  105.0447 C6H5N2+ 1 105.0447 -0.14
  107.0491 C7H7O+ 1 107.0491 0.08
  108.0442 C6H6NO+ 1 108.0444 -1.95
  122.06 C7H8NO+ 1 122.06 -0.49
  132.0443 C8H6NO+ 1 132.0444 -0.76
  133.0522 C8H7NO+ 1 133.0522 0.19
  135.044 C8H7O2+ 1 135.0441 -0.41
  150.055 C8H8NO2+ 1 150.055 0.03
  163.1117 C11H15O+ 1 163.1117 -0.25
  168.0655 C8H10NO3+ 1 168.0655 -0.3
  224.1284 C12H18NO3+ 1 224.1281 1.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0699 6342187.5 13
  77.0385 740538.4 1
  79.0542 1566206.8 3
  94.0651 4609429 9
  95.0491 6376840.5 13
  104.0496 1195071 2
  105.0447 692849.8 1
  107.0491 484068320 999
  108.0442 5901708 12
  122.06 23902102 49
  132.0443 993860 2
  133.0522 682951.2 1
  135.044 2897952 5
  150.055 8509068 17
  163.1117 52757944 108
  168.0655 4999695.5 10
  224.1284 572350.6 1
//