ACCESSION: MSBNK-Eawag-EQ318702
RECORD_TITLE: Crotetamide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3187

CH$NAME: Crotetamide
CH$NAME: 2-[[(E)-but-2-enoyl]-ethyl-amino]-N,N-dimethyl-butanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₂N₂O₂
CH$EXACT_MASS: 226.16813
CH$SMILES: O=C(N(CC)C(C(=O)N(C)C)CC)/C=C/C
CH$IUPAC: InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+
CH$LINK: CAS 6168-76-9
CH$LINK: KEGG D07755
CH$LINK: PUBCHEM CID:71217
CH$LINK: INCHIKEY LSAMUAYPDHUBQD-RMKNXTFCSA-N
CH$LINK: CHEMSPIDER 4519436
CH$LINK: COMPTOX DTXSID60891471

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.1176
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1754
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 1.9.6

PK$SPLASH: splash10-0uei-4900000000-88fd8d74fdf268ba1fac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0653 C3H8N+ 1 58.0651 2.66
  69.0334 C4H5O+ 1 69.0335 -1.03
  86.0964 C5H12N+ 1 86.0964 -0.65
  154.1226 C9H16NO+ 1 154.1226 -0.46
  182.1175 C10H16NO2+ 1 182.1176 -0.25
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0653 20343.8 1
  69.0334 1558716.6 108
  86.0964 10489869.8 733
  154.1226 14288512.8 999
  182.1175 8772926.9 613
//