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MassBank Record: MSBNK-Eawag-EA013605

Carbetamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA013605
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 136

CH$NAME: Carbetamide
CH$NAME: N-phenylcarbamic acid [1-(ethylamino)-1-oxopropan-2-yl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H16N2O3
CH$EXACT_MASS: 236.1155
CH$SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
CH$LINK: CAS 16118-49-3
CH$LINK: PUBCHEM CID:27689
CH$LINK: INCHIKEY AMRQXHFXNZFDCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25761
CH$LINK: COMPTOX DTXSID7041756

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 259.1057
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-8900000000-922afdebe016de2d7543
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.57
  65.0386 C5H5+ 1 65.0386 -0.1
  72.0444 C3H6NO+ 1 72.0444 0.27
  72.0808 C4H10N+ 1 72.0808 0.75
  77.0386 C6H5+ 1 77.0386 0.69
  92.0496 C6H6N+ 1 92.0495 0.92
  95.0494 C6H7O+ 1 95.0491 2.62
  100.0757 C5H10NO+ 1 100.0757 0.5
  105.045 C6H5N2+ 1 105.0447 3
  118.0863 C5H12NO2+ 1 118.0863 0.72
  120.0445 C7H6NO+ 1 120.0444 0.75
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0178 7028.6 18
  65.0386 5095.4 13
  72.0444 25844.3 69
  72.0808 372394.6 999
  77.0386 31681.5 84
  92.0496 99182.3 266
  95.0494 3806.4 10
  100.0757 93757.6 251
  105.045 5424 14
  118.0863 177982.6 477
  120.0445 310123.1 831
//

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