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MassBank Record: MSBNK-Eawag-EQ333706

N-ethyl-4-methoxybenzamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ333706
RECORD_TITLE: N-ethyl-4-methoxybenzamide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-002v-9700000000-c043fab34549469eafa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.77
  51.023 C4H3+ 1 51.0229 2.03
  53.0386 C4H5+ 1 53.0386 1.2
  55.0179 C3H3O+ 1 55.0178 0.52
  63.0229 C5H3+ 1 63.0229 -1.06
  64.0306 C5H4+ 1 64.0308 -1.74
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 0.43
  68.0256 C4H4O+ 1 68.0257 -1.27
  68.997 C3HO2+ 1 68.9971 -1.1
  72.0443 C3H6NO+ 1 72.0444 -0.97
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0334 C5H5O+ 1 81.0335 -1
  81.0698 C6H9+ 1 81.0699 -0.45
  91.0416 C6H5N+ 1 91.0417 -0.23
  91.0542 C7H7+ 1 91.0542 -0.29
  92.0256 C6H4O+ 1 92.0257 -1.05
  94.0412 C6H6O+ 1 94.0413 -0.92
  95.0491 C6H7O+ 1 95.0491 -0.85
  105.0447 C6H5N2+ 1 105.0447 -0.71
  107.049 C7H7O+ 1 107.0491 -1.13
  109.0647 C7H9O+ 1 109.0648 -0.56
  119.0366 C7H5NO+ 1 119.0366 0.21
  125.0596 C7H9O2+ 1 125.0597 -0.85
  134.0599 C8H8NO+ 1 134.06 -0.97
  135.044 C8H7O2+ 1 135.0441 -0.64
  135.0549 C7H7N2O+ 1 135.0553 -2.51
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.0152 1928795 11
  51.023 1945273.8 11
  53.0386 8466768 49
  55.0179 368098.8 2
  63.0229 2610893 15
  64.0306 3031199.8 17
  65.0386 1893356.2 11
  66.0464 2093839.9 12
  68.0256 1262768.9 7
  68.997 425569 2
  72.0443 6117372.5 35
  77.0385 59899820 350
  79.0542 24057718 140
  81.0334 4921373 28
  81.0698 1197131.5 7
  91.0416 2088674.4 12
  91.0542 773877.5 4
  92.0256 100961344 590
  94.0412 54366484 318
  95.0491 153389168 897
  105.0447 68428104 400
  107.049 12597120 73
  109.0647 9852869 57
  119.0366 2359630 13
  125.0596 59265280 346
  134.0599 6836694.5 40
  135.044 170662448 999
  135.0549 42692076 249
//

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