ACCESSION: MSBNK-Eawag-EA013608
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00xu-0900000000-cdc4e8f578cfd88e24f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0439 C2H7O2+ 1 63.0441 -2.79
  72.0443 C3H6NO+ 1 72.0444 -0.97
  72.0808 C4H10N+ 1 72.0808 -0.22
  92.0494 C6H6N+ 1 92.0495 -0.71
  100.0757 C5H10NO+ 1 100.0757 -0.1
  118.0863 C5H12NO2+ 1 118.0863 0.3
  120.0444 C7H6NO+ 1 120.0444 0.25
  138.0552 C7H8NO2+ 1 138.055 1.7
  144.0655 C6H10NO3+ 1 144.0655 -0.14
  164.0706 C9H10NO2+ 1 164.0706 -0.03
  192.0656 C10H10NO3+ 1 192.0655 0.42
  237.1233 C12H17N2O3+ 1 237.1234 -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
//