ACCESSION: EA013608
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; 15%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  63.0439 1 C2H7O2+ 63.0441 -2.79
  72.0443 1 C3H6NO+ 72.0444 -0.97
  72.0808 1 C4H10N+ 72.0808 -0.22
  92.0494 1 C6H6N+ 92.0495 -0.71
  100.0757 1 C5H10NO+ 100.0757 -0.1
  118.0863 1 C5H12NO2+ 118.0863 0.3
  120.0444 1 C7H6NO+ 120.0444 0.25
  138.0552 1 C7H8NO2+ 138.055 1.7
  144.0655 1 C6H10NO3+ 144.0655 -0.14
  164.0706 1 C9H10NO2+ 164.0706 -0.03
  192.0656 1 C10H10NO3+ 192.0655 0.42
  237.1233 1 C12H17N2O3+ 237.1234 -0.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0439 3310.3 8
  72.0443 9325.1 24
  72.0808 51400.4 133
  92.0494 5393.4 13
  100.0757 38787.9 100
  118.0863 289904.7 751
  120.0444 385207.8 999
  138.0552 4687 12
  144.0655 15127 39
  164.0706 128738.2 333
  192.0656 370060.6 959
  237.1233 136527.7 354
