ACCESSION: MSBNK-UFZ-WANA010611C9CFPH
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 8.342 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 11967999
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$SPLASH: splash10-01b9-2900000000-cf00e18589f1ad596b3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.51
  72.0445 C3H6NO+ 1 72.0444 1.82
  72.0809 C4H10N+ 1 72.0808 1.59
  77.0388 C6H5+ 1 77.0386 2.59
  92.0498 C6H6N+ 1 92.0495 3.12
  100.076 C5H10NO+ 1 100.0757 3.32
  118.0866 C5H12NO2+ 1 118.0863 3.15
  120.0447 C7H6NO+ 1 120.0444 2.63
  138.0554 C7H8NO2+ 1 138.055 3.58
  164.0711 C9H10NO2+ 1 164.0706 2.78
  192.0661 C10H10NO3+ 1 192.0655 3.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0178 940 2
  72.0445 14878.1 39
  72.0809 132654.6 350
  77.0388 1679.2 4
  92.0498 14698.1 38
  100.076 49489.1 130
  118.0866 378343.1 999
  120.0447 227479.1 600
  138.0554 1269.6 3
  164.0711 2077 5
  192.0661 8784.1 23
//