ACCESSION: MSBNK-Eawag-EA013610
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-00xr-3900000000-50800a27d32d3eac76b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.41
  72.0808 C4H10N+ 1 72.0808 0.2
  77.0385 C6H5+ 1 77.0386 -0.99
  92.0495 C6H6N+ 1 92.0495 0.26
  100.0757 C5H10NO+ 1 100.0757 0
  105.0452 C6H5N2+ 1 105.0447 4.81
  118.0863 C5H12NO2+ 1 118.0863 0.21
  120.0444 C7H6NO+ 1 120.0444 0.16
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0444 16581.6 61
  72.0808 152546.6 562
  77.0385 5442 20
  92.0495 36858.8 136
  100.0757 60773 224
  105.0452 1739.4 6
  118.0863 270716.3 999
  120.0444 213581.3 788
//