ACCESSION: MSBNK-Eawag-EA070007
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9600000000-7a6f6fa381af959da37e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.13
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 0.67
  91.0543 C7H7+ 1 91.0542 0.7
  103.0543 C8H7+ 1 103.0542 0.42
  104.0494 C7H6N+ 1 104.0495 -0.73
  105.0699 C8H9+ 1 105.0699 -0.06
  115.0542 C9H7+ 1 115.0542 0.03
  116.0621 C9H8+ 1 116.0621 0.33
  119.0853 C9H11+ 1 119.0855 -1.57
  128.062 C10H8+ 1 128.0621 -0.17
  129.0699 C10H9+ 1 129.0699 -0.13
  130.0652 C9H8N+ 1 130.0651 0.34
  131.0855 C10H11+ 1 131.0855 0.02
  132.0808 C9H10N+ 1 132.0808 0.03
  143.0604 C9H7N2+ 1 143.0604 0.04
  144.0801 C10H10N+ 1 144.0808 -4.69
  145.0883 C10H11N+ 1 145.0886 -1.73
  146.0969 C10H12N+ 1 146.0964 3.45
  155.0602 C10H7N2+ 1 155.0604 -0.93
  158.0961 C11H12N+ 1 158.0964 -1.74
  160.1121 C11H14N+ 1 160.1121 0.34
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0387 8856.2 5
  77.0386 6653 4
  79.0543 8302.9 5
  91.0543 1514617 999
  103.0543 44218.4 29
  104.0494 24250.5 15
  105.0699 56974.7 37
  115.0542 96376.7 63
  116.0621 329462.3 217
  119.0853 4953.3 3
  128.062 43609.9 28
  129.0699 198466.4 130
  130.0652 10028.6 6
  131.0855 289978.8 191
  132.0808 5565.6 3
  143.0604 10931.2 7
  144.0801 10468 6
  145.0883 8817 5
  146.0969 7843.3 5
  155.0602 12109.9 7
  158.0961 8265.5 5
  160.1121 27610.1 18
//