MassBank Record: EA025501



 Tebutam; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025501
RECORD_TITLE: Tebutam; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 255

CH$NAME: Tebutam CH$NAME: 2,2-dimethyl-N-(phenylmethyl)-N-propan-2-yl-propanamide CH$NAME: N-Benzyl-N-isopropylpivalamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H23NO CH$EXACT_MASS: 233.1774 CH$SMILES: c1ccccc1CN(C(=O)C(C)(C)C)C(C)C CH$IUPAC: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 CH$LINK: CAS 35256-85-0 CH$LINK: PUBCHEM CID:92299 CH$LINK: INCHIKEY RJKCKKDSSSRYCB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 83330
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 11.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 234.1857 MS$FOCUSED_ION: PRECURSOR_M/Z 234.1852 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-6900000000-6ee9686f39c352942764 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.82 84.0808 C5H10N+ 1 84.0808 0.53 85.0649 C5H9O+ 1 85.0648 1.28 91.0543 C7H7+ 1 91.0542 0.81 105.0698 C8H9+ 1 105.0699 -0.83 114.0914 C6H12NO+ 1 114.0913 0.87 126.1277 C8H16N+ 1 126.1277 0.03 133.1012 C10H13+ 1 133.1012 0.25 142.1227 C8H16NO+ 1 142.1226 0.42 156.1383 C9H18NO+ 1 156.1383 0.12 192.1384 C12H18NO+ 1 192.1383 0.67 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 57.0698 224267 62 84.0808 301785.6 84 85.0649 13741 3 91.0543 3569260.5 999 105.0698 34481.9 9 114.0914 189472.5 53 126.1277 262454.4 73 133.1012 163669.9 45 142.1227 1797235.4 503 156.1383 137405.7 38 192.1384 2738549 766 //