ACCESSION: MSBNK-UFZ-UF406202
RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4062

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$EXACT_MASS: 295.1339
CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.309 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1409
MS$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 2.2.1

PK$SPLASH: splash10-000x-6900000000-6bef6de67a09085b960c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0647 C4H9O+ 1 73.0648 -1.08
  91.0541 C7H7+ 1 91.0542 -0.96
  103.0542 C8H7+ 1 103.0542 -0.14
  104.0494 C7H6N+ 1 104.0495 -0.8
  105.0698 C8H9+ 1 105.0699 -0.92
  115.0541 C9H7+ 1 115.0542 -1.1
  116.0619 C9H8+ 1 116.0621 -0.91
  129.0698 C10H9+ 1 129.0699 -0.68
  131.0854 C10H11+ 1 131.0855 -1.29
  132.0806 C9H10N+ 1 132.0808 -1.05
  146.0961 C10H12N+ 1 146.0964 -2.35
  148.112 C10H14N+ 1 148.1121 -0.22
  158.0965 C11H12N+ 1 158.0964 0.45
  159.1041 C11H13N+ 1 159.1043 -0.94
  160.1121 C11H14N+ 1 160.1121 -0.01
  172.1123 C12H14N+ 1 172.1121 1.24
  174.1277 C12H16N+ 1 174.1277 -0.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.0647 6911.5 8
  91.0541 804177.4 999
  103.0542 26179.9 32
  104.0494 30954.2 38
  105.0698 75885.2 94
  115.0541 36206.7 44
  116.0619 158750.6 197
  129.0698 138380.5 171
  131.0854 542746.4 674
  132.0806 10348.6 12
  146.0961 15083 18
  148.112 10782.7 13
  158.0965 11476.8 14
  159.1041 6027.6 7
  160.1121 98605.3 122
  172.1123 5122.6 6
  174.1277 10479.3 13
//