MassBank Record: UF406202



 Pethoxamid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406202
RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 80; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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$SPLASH: splash10-000x-6900000000-6bef6de67a09085b960c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0647 C4H9O+ 1 73.0648 -1.08 91.0541 C7H7+ 1 91.0542 -0.96 103.0542 C8H7+ 1 103.0542 -0.14 104.0494 C7H6N+ 1 104.0495 -0.8 105.0698 C8H9+ 1 105.0699 -0.92 115.0541 C9H7+ 1 115.0542 -1.1 116.0619 C9H8+ 1 116.0621 -0.91 129.0698 C10H9+ 1 129.0699 -0.68 131.0854 C10H11+ 1 131.0855 -1.29 132.0806 C9H10N+ 1 132.0808 -1.05 146.0961 C10H12N+ 1 146.0964 -2.35 148.112 C10H14N+ 1 148.1121 -0.22 158.0965 C11H12N+ 1 158.0964 0.45 159.1041 C11H13N+ 1 159.1043 -0.94 160.1121 C11H14N+ 1 160.1121 -0.01 172.1123 C12H14N+ 1 172.1121 1.24 174.1277 C12H16N+ 1 174.1277 -0.23 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 73.0647 6911.5 8 91.0541 804177.4 999 103.0542 26179.9 32 104.0494 30954.2 38 105.0698 75885.2 94 115.0541 36206.7 44 116.0619 158750.6 197 129.0698 138380.5 171 131.0854 542746.4 674 132.0806 10348.6 12 146.0961 15083 18 148.112 10782.7 13 158.0965 11476.8 14 159.1041 6027.6 7 160.1121 98605.3 122 172.1123 5122.6 6 174.1277 10479.3 13 //