MassBank Record: SM839902



 Pethoxamid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM839902
RECORD_TITLE: Pethoxamid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8399

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$EXACT_MASS: 295.13391 CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1 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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.865 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.141 MS$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 2.3.1
PK$SPLASH: splash10-001i-2950000000-4e75e464ac2508270067 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 2.27 70.0401 C2H4N3+ 1 70.04 1.24 73.0648 C4H9O+ 1 73.0648 0.71 91.0542 C7H7+ 1 91.0542 0 103.0543 C8H7+ 1 103.0542 0.35 104.0494 C7H6N+ 1 104.0495 -0.37 105.0699 C8H9+ 1 105.0699 0.12 115.0541 C9H7+ 1 115.0542 -0.72 116.0621 C9H8+ 1 116.0621 0.14 120.0211 C4H7ClNO+ 2 120.0211 0.24 128.0622 C10H8+ 1 128.0621 1.48 129.0699 C10H9+ 1 129.0699 0.28 131.0855 C10H11+ 1 131.0855 -0.1 132.0806 C9H10N+ 1 132.0808 -1.71 133.0648 C9H9O+ 2 133.0648 -0.06 134.0367 C5H9ClNO+ 2 134.0367 -0.11 146.0964 C10H12N+ 1 146.0964 -0.18 147.104 C10H13N+ 1 147.1043 -1.49 148.0523 C6H11ClNO+ 2 148.0524 -0.2 148.112 C10H14N+ 1 148.1121 -0.5 159.1042 C11H13N+ 1 159.1043 -0.49 160.1121 C11H14N+ 1 160.1121 -0.08 172.1118 C12H14N+ 1 172.1121 -1.42 174.1278 C12H16N+ 1 174.1277 0.39 176.107 C11H14NO+ 1 176.107 0.21 190.1224 C12H16NO+ 1 190.1226 -1.15 219.1619 C14H21NO+ 1 219.1618 0.64 220.1696 C14H22NO+ 1 220.1696 0.25 250.0994 C14H17ClNO+ 1 250.0993 0.23 296.1413 C16H23ClNO2+ 1 296.1412 0.47 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 65.0387 449628.1 1 70.0401 341805.2 1 73.0648 13444339 54 91.0542 62730916 253 103.0543 2007650.4 8 104.0494 534243.8 2 105.0699 3301083 13 115.0541 2248859.2 9 116.0621 8088593.5 32 120.0211 592950.2 2 128.0622 441369.3 1 129.0699 16813960 67 131.0855 247297792 999 132.0806 325693.7 1 133.0648 456611 1 134.0367 1366642.8 5 146.0964 464740.6 1 147.104 971038.2 3 148.0523 2061559.2 8 148.112 440948.5 1 159.1042 340568.2 1 160.1121 3674969.8 14 172.1118 280894.2 1 174.1278 1804793.9 7 176.107 1398966.2 5 190.1224 599553.5 2 219.1619 833019.8 3 220.1696 8217656 33 250.0994 98153544 396 296.1413 66403700 268 //