MassBank Record: UF406203



 Pethoxamid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406203
RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4062

CH$NAME: Pethoxamid CH$NAME: 2-Chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H22ClNO2 CH$EXACT_MASS: 295.1339 CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: CHEBI 83523 CH$LINK: PUBCHEM CID:6450826 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4953376
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 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.309 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1409 MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-08z0000000-7cb0be05fced7f0e74db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0647 C4H9O+ 1 73.0648 -1.18 91.054 C7H7+ 1 91.0542 -2.05 116.0616 C9H8+ 1 116.0621 -3.48 120.021 C4H7ClNO+ 2 120.0211 -0.57 129.0699 C10H9+ 1 129.0699 -0.2 131.0854 C10H11+ 1 131.0855 -0.94 134.0366 C5H9ClNO+ 2 134.0367 -0.63 148.0525 C6H11ClNO+ 2 148.0524 0.71 176.1069 C11H14NO+ 1 176.107 -0.76 214.1219 C14H16NO+ 1 214.1226 -3.34 220.1697 C14H22NO+ 1 220.1696 0.33 250.0991 C14H17ClNO+ 1 250.0993 -0.76 260.1646 C16H22NO2+ 1 260.1645 0.22 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 73.0647 22104.8 5 91.054 28602.5 7 116.0616 5685.6 1 120.021 11491.6 2 129.0699 25504.7 6 131.0854 647823.1 169 134.0366 169624.7 44 148.0525 22891.5 5 176.1069 28418.6 7 214.1219 7881.5 2 220.1697 73258.3 19 250.0991 3827480.5 999 260.1646 15267.5 3 //