ACCESSION: MSBNK-UFZ-WANA0106213166PH
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Carbetamide
CH$NAME: Carbetamex
CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆N₂O₃
CH$EXACT_MASS: 236.116092372
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min

MS$FOCUSED_ION: BASE_PEAK 237.1243
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14896589
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 3.11.2

PK$SPLASH: splash10-00di-9600000000-fe04aeec12a7a41b85e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.01
  72.0445 C3H6NO+ 1 72.0444 1.06
  72.0809 C4H10N+ 1 72.0808 1.05
  77.0387 C6H5+ 1 77.0386 1.67
  92.0497 C6H6N+ 1 92.0495 2.44
  95.0494 C6H7O+ 1 95.0491 2.8
  100.0759 C5H10NO+ 1 100.0757 2.5
  105.045 C6H5N2+ 1 105.0447 2.88
  118.0866 C5H12NO2+ 1 118.0863 2.64
  120.0447 C7H6NO+ 1 120.0444 2.37
  169.029 C11H5O2+ 1 169.0284 3.47
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0177 6895.5 33
  72.0445 29870.1 146
  72.0809 203790.8 999
  77.0387 19833.3 97
  92.0497 49747.3 243
  95.0494 4759.9 23
  100.0759 40090.7 196
  105.045 11379.8 55
  118.0866 58575.6 287
  120.0447 131646.1 645
  169.029 1173.2 5
//