ACCESSION: MSBNK-Eawag-EA070010
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001i-0910000000-80d7edae885f847aa05b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.26
  91.0543 C7H7+ 1 91.0542 0.48
  103.0543 C8H7+ 1 103.0542 0.81
  104.0497 C7H6N+ 1 104.0495 1.77
  105.0698 C8H9+ 1 105.0699 -0.44
  115.0539 C9H7+ 1 115.0542 -2.93
  116.062 C9H8+ 1 116.0621 -0.19
  120.0209 C4H7ClNO+ 2 120.0211 -1.4
  128.0624 C10H8+ 1 128.0621 2.88
  129.07 C10H9+ 1 129.0699 0.65
  131.0856 C10H11+ 1 131.0855 0.63
  134.0368 C5H9ClNO+ 2 134.0367 0.46
  146.0964 C10H12N+ 1 146.0964 -0.31
  147.1043 C10H13N+ 1 147.1043 0.06
  148.112 C10H14N+ 1 148.1121 -0.31
  160.1121 C11H14N+ 1 160.1121 0.34
  174.1278 C12H16N+ 1 174.1277 0.48
  190.1225 C12H16NO+ 1 190.1226 -0.9
  219.1617 C14H21NO+ 1 219.1618 -0.3
  220.1696 C14H22NO+ 1 220.1696 0.18
  250.0992 C14H17ClNO+ 1 250.0993 -0.47
  296.1404 C16H23ClNO2+ 1 296.1412 -2.51
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  73.0648 26340.7 14
  91.0543 178140.5 96
  103.0543 6353 3
  104.0497 3403.1 1
  105.0698 20459.2 11
  115.0539 8451.1 4
  116.062 24610.6 13
  120.0209 5190.6 2
  128.0624 1896.8 1
  129.07 100519.7 54
  131.0856 1843369.9 999
  134.0368 4361.9 2
  146.0964 2643.4 1
  147.1043 16047.9 8
  148.112 2606.2 1
  160.1121 46382.3 25
  174.1278 27816.3 15
  190.1225 8865 4
  219.1617 7228.9 3
  220.1696 132135.7 71
  250.0992 97616.2 52
  296.1404 19059.8 10
//