MassBank Record: UF406204



 Pethoxamid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406204
RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 55; 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
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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-0udi-0290000000-07fd6fe807d593ed550d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0647 C4H9O+ 1 73.0648 -0.76 91.0541 C7H7+ 1 91.0542 -1.55 115.0539 C9H7+ 1 115.0542 -2.76 116.0619 C9H8+ 1 116.0621 -1.5 120.0211 C4H7ClNO+ 2 120.0211 0.57 129.0699 C10H9+ 1 129.0699 -0.2 131.0854 C10H11+ 1 131.0855 -0.59 134.0367 C5H9ClNO+ 2 134.0367 -0.17 148.0522 C6H11ClNO+ 2 148.0524 -1.14 176.1071 C11H14NO+ 1 176.107 0.45 214.1231 C14H16NO+ 1 214.1226 2.36 220.1697 C14H22NO+ 1 220.1696 0.33 250.0992 C14H17ClNO+ 1 250.0993 -0.58 260.1643 C16H22NO2+ 1 260.1645 -0.6 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 73.0647 24236.1 4 91.0541 43421.9 8 115.0539 9324.8 1 116.0619 9197.5 1 120.0211 12876.2 2 129.0699 39310.2 8 131.0854 879945.6 179 134.0367 198618.6 40 148.0522 24943.6 5 176.1071 35844.2 7 214.1231 7433.7 1 220.1697 102932.8 20 250.0992 4908845 999 260.1643 24874.6 5 //