ACCESSION: MSBNK-Eawag-EA070013
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0006-9600000000-6fd42c47dd62c58b02cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0386 C6H5+ 1 77.0386 0.17
  79.0543 C6H7+ 1 79.0542 1.18
  91.0543 C7H7+ 1 91.0542 0.59
  103.0543 C8H7+ 1 103.0542 0.42
  104.0495 C7H6N+ 1 104.0495 -0.15
  105.0699 C8H9+ 1 105.0699 -0.06
  115.0543 C9H7+ 1 115.0542 0.38
  116.0621 C9H8+ 1 116.0621 0.42
  128.062 C10H8+ 1 128.0621 -0.09
  129.0699 C10H9+ 1 129.0699 0.34
  130.065 C9H8N+ 1 130.0651 -0.66
  131.0856 C10H11+ 1 131.0855 0.25
  132.0807 C9H10N+ 1 132.0808 -0.27
  143.0605 C9H7N2+ 1 143.0604 0.81
  144.0807 C10H10N+ 1 144.0808 -0.73
  145.0886 C10H11N+ 1 145.0886 0.06
  146.0965 C10H12N+ 1 146.0964 0.17
  148.1118 C10H14N+ 1 148.1121 -1.86
  155.0604 C10H7N2+ 1 155.0604 -0.03
  158.0964 C11H12N+ 1 158.0964 -0.42
  160.1121 C11H14N+ 1 160.1121 0.28
  172.1116 C12H14N+ 1 172.1121 -2.65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 4945.8 6
  77.0386 3792.5 4
  79.0543 3953.9 4
  91.0543 804743.6 999
  103.0543 23904.2 29
  104.0495 10894.9 13
  105.0699 25769.8 31
  115.0543 51408.2 63
  116.0621 180783.8 224
  128.062 22695.9 28
  129.0699 101900.9 126
  130.065 2419.6 3
  131.0856 149649.9 185
  132.0807 5584 6
  143.0605 4343.7 5
  144.0807 4539.1 5
  145.0886 6823.6 8
  146.0965 6155.2 7
  148.1118 2301.3 2
  155.0604 6264.9 7
  158.0964 2631.8 3
  160.1121 11295.8 14
  172.1116 2518.2 3
//