ACCESSION: MSBNK-Eawag-EA070003
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 30%; 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 700

CH$NAME: Pethoxamide
CH$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$EXACT_MASS: 295.1334
CH$SMILES: ClCC(=O)N(CCOCC)\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$LINK: PUBCHEM CID:6450826
CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953376
CH$LINK: COMPTOX DTXSID4057928

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1418
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412
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$SPLASH: splash10-0ue9-0690000000-de9bcb55c4932b8ded02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.29
  91.0542 C7H7+ 1 91.0542 -0.29
  115.0546 C9H7+ 1 115.0542 2.9
  116.0621 C9H8+ 1 116.0621 0.76
  120.0209 C4H7ClNO+ 2 120.0211 -1.57
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0856 C10H11+ 1 131.0855 0.33
  134.0366 C5H9ClNO+ 2 134.0367 -1.18
  147.1045 C10H13N+ 1 147.1043 1.9
  174.1279 C12H16N+ 1 174.1277 1.17
  176.1067 C11H14NO+ 1 176.107 -1.65
  219.1612 C14H21NO+ 1 219.1618 -2.72
  220.1694 C14H22NO+ 1 220.1696 -0.68
  250.0994 C14H17ClNO+ 1 250.0993 0.29
  296.1408 C16H23ClNO2+ 1 296.1412 -1.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.0648 76515.2 41
  91.0542 169617.7 90
  115.0546 9192.1 4
  116.0621 19136.4 10
  120.0209 6118.6 3
  129.0698 90449.5 48
  131.0856 1823227.2 977
  134.0366 24669.5 13
  147.1045 6898.2 3
  174.1279 18009.2 9
  176.1067 34871.8 18
  219.1612 19198.5 10
  220.1694 134185.9 71
  250.0994 1863716 999
  296.1408 731352.2 392
//