ACCESSION: MSBNK-UFZ-WANA010603B085PH
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 8.250 min

MS$FOCUSED_ION: BASE_PEAK 237.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11788469
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$SPLASH: splash10-01b9-0900000000-f10474f0768b9348322f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0441 C2H7O2+ 1 63.0441 0.32
  72.0445 C3H6NO+ 1 72.0444 1.55
  72.0809 C4H10N+ 1 72.0808 1.43
  100.076 C5H10NO+ 1 100.0757 3.25
  118.0867 C5H12NO2+ 1 118.0863 3.62
  120.0448 C7H6NO+ 1 120.0444 3.1
  138.0554 C7H8NO2+ 1 138.055 3.56
  144.0659 C6H10NO3+ 1 144.0655 2.33
  164.0712 C9H10NO2+ 1 164.0706 3.45
  192.0661 C10H10NO3+ 1 192.0655 3.2
  237.124 C12H17N2O3+ 1 237.1234 2.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0441 5114.3 20
  72.0445 4898 19
  72.0809 31183.1 123
  100.076 24652 97
  118.0867 251430.6 999
  120.0448 153287.7 609
  138.0554 2976.1 11
  144.0659 4551.2 18
  164.0712 43136.3 171
  192.0661 103358.5 410
  237.124 18713.6 74
//