ACCESSION: MSBNK-Athens_Univ-AU260302
RECORD_TITLE: Carbetamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2603

CH$NAME: Carbetamide
CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆N₂O₃
CH$EXACT_MASS: 236.1160924
CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1
CH$LINK: CAS 16118-49-3
CH$LINK: PUBCHEM CID:152031
CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N
CH$LINK: CHEMSPIDER 133997

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.552 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 237.1233
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-8d9d54e642de42431e10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0856 C5H12NO2+ 1 118.0863 -5.14
  119.089 C4[13]CH12NO2+ 1 119.0902 -9.73
  120.0439 C7H6NO+ 1 120.0444 -3.8
  121.0471 C6[13]CH6NO+ 1 121.0483 -9.93
  122.0488 C6H6N2O+ 1 122.0475 11.29
  138.0543 C7H8NO2+ 1 138.055 -4.76
  144.0643 C6H10NO3+ 1 144.0655 -8.56
  164.0698 C9H10NO2+ 1 164.0706 -4.7
  192.0642 C10H10NO3+ 1 192.0655 -6.76
  193.0677 C9[13]CH10NO3+ 1 193.0694 -8.92
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  118.0856 77032 385
  119.089 6080 30
  120.0439 199740 999
  121.0471 21660 108
  122.0488 1460 7
  138.0543 2520 12
  144.0643 1500 7
  164.0698 5164 25
  192.0642 34816 174
  193.0677 4056 20
//