MassBank Record: EQ318706



 Crotetamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ318706
RECORD_TITLE: Crotetamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha SDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-00kr-9000000000-66e9fb8b7ca2bfe744cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0653 C3H8N+ 1 58.0651 2.66 69.0335 C4H5O+ 1 69.0335 0.27 84.0809 C5H10N+ 1 84.0808 1 86.0964 C5H12N+ 1 86.0964 -0.53 91.0541 C7H7+ 1 91.0542 -1.06 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 58.0653 803623.5 81 69.0335 7485873 759 84.0809 13621.8 1 86.0964 9844795.2 999 91.0541 11852 1 //