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MassBank Record: MSBNK-Eawag-EQ333701

N-ethyl-4-methoxybenzamide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ333701
RECORD_TITLE: N-ethyl-4-methoxybenzamide; 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 3337

CH$NAME: N-ethyl-4-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: O=C(c1ccc(OC)cc1)NCC
CH$IUPAC: InChI=1S/C10H13NO2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
CH$LINK: CAS 7403-41-0
CH$LINK: PUBCHEM CID:81897
CH$LINK: INCHIKEY KIOWCVBPJXEJLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 73905
CH$LINK: COMPTOX DTXSID30224838

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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 180.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
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$SPLASH: splash10-001r-0900000000-a5d4a28f1795c7bec0b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.11
  77.0383 C6H5+ 1 77.0386 -3.07
  92.0254 C6H4O+ 1 92.0257 -3.11
  94.0412 C6H6O+ 1 94.0413 -1.24
  95.0492 C6H7O+ 1 95.0491 0.93
  109.0647 C7H9O+ 1 109.0648 -0.65
  135.0439 C8H7O2+ 1 135.0441 -1.01
  180.1018 C10H14NO2+ 1 180.1019 -0.86
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0443 23102422 33
  77.0383 1673403.9 2
  92.0254 1812023.8 2
  94.0412 5103774 7
  95.0492 1444235.1 2
  109.0647 88747656 126
  135.0439 541003328 773
  180.1018 698770816 999
//

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