ACCESSION: EA013601
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; 35%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 25761
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  63.0441 1 C2H7O2+ 63.0441 1.18
  72.0446 1 C3H6NO+ 72.0444 2.5
  72.0808 1 C4H10N+ 72.0808 0.61
  77.0384 1 C6H5+ 77.0386 -1.9
  100.0757 1 C5H10NO+ 100.0757 0.6
  118.0864 1 C5H12NO2+ 118.0863 1.06
  120.0444 1 C7H6NO+ 120.0444 0.33
  144.0656 1 C6H10NO3+ 144.0655 0.7
  164.0708 1 C9H10NO2+ 164.0706 1.13
  192.0658 1 C10H10NO3+ 192.0655 1.67
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.0441 7112.4 2
  72.0446 4358.9 1
  72.0808 58563.5 20
  77.0384 12134.4 4
  100.0757 70438.6 24
  118.0864 343112.2 117
  120.0444 401484.5 137
  144.0656 140543.6 48
  164.0708 457704.6 156
  192.0658 2918352.6 999
