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MassBank Record: MSBNK-Eawag-EQ333704

N-ethyl-4-methoxybenzamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ333704
RECORD_TITLE: N-ethyl-4-methoxybenzamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-1900000000-6eeb6d9745bc84273776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.38
  72.0443 C3H6NO+ 1 72.0444 -1.11
  77.0385 C6H5+ 1 77.0386 -1.38
  79.0541 C6H7+ 1 79.0542 -1.1
  81.0334 C5H5O+ 1 81.0335 -0.63
  81.0698 C6H9+ 1 81.0699 -0.58
  91.0542 C7H7+ 1 91.0542 -0.73
  92.0255 C6H4O+ 1 92.0257 -1.59
  94.0412 C6H6O+ 1 94.0413 -1.02
  95.049 C6H7O+ 1 95.0491 -0.96
  105.0447 C6H5N2+ 1 105.0447 -0.71
  107.049 C7H7O+ 1 107.0491 -1.23
  109.0647 C7H9O+ 1 109.0648 -0.84
  125.0596 C7H9O2+ 1 125.0597 -0.93
  134.06 C8H8NO+ 1 134.06 -0.15
  135.044 C8H7O2+ 1 135.0441 -0.34
  180.1018 C10H14NO2+ 1 180.1019 -0.69
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0386 1317758 1
  72.0443 31825724 45
  77.0385 14295538 20
  79.0541 8314804 12
  81.0334 805907.8 1
  81.0698 2587667.5 3
  91.0542 2078528.8 3
  92.0255 14196257 20
  94.0412 46821424 67
  95.049 28742004 41
  105.0447 14637815 21
  107.049 8934435 12
  109.0647 55912512 80
  125.0596 43014636 62
  134.06 6256165.5 9
  135.044 691899328 999
  180.1018 10049642 14
//

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