ACCESSION: MSBNK-Eawag-EA013607
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9200000000-e15a0117e09bd17047b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.2
  55.0178 C3H3O+ 1 55.0178 -0.2
  65.0386 C5H5+ 1 65.0386 0.51
  72.0445 C3H6NO+ 1 72.0444 1.52
  72.0808 C4H10N+ 1 72.0808 0.75
  77.0386 C6H5+ 1 77.0386 0.56
  92.0496 C6H6N+ 1 92.0495 1.13
  95.049 C6H7O+ 1 95.0491 -1.17
  100.0757 C5H10NO+ 1 100.0757 0.6
  105.0448 C6H5N2+ 1 105.0447 1
  118.0861 C5H12NO2+ 1 118.0863 -1.65
  120.0445 C7H6NO+ 1 120.0444 0.75
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 5642.5 24
  55.0178 9643.5 42
  65.0386 8384.6 36
  72.0445 15902.1 69
  72.0808 228566.2 999
  77.0386 91129.8 398
  92.0496 99548.1 435
  95.049 14018.4 61
  100.0757 22404.7 97
  105.0448 28615.3 125
  118.0861 5640.7 24
  120.0445 70121.5 306
//