ACCESSION: MSBNK-UFZ-UF406201
RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-001i-1900000000-e8f8ea39d94f4dbf0bf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0647 C4H9O+ 1 73.0648 -1.49
  91.0541 C7H7+ 1 91.0542 -0.88
  103.0541 C8H7+ 1 103.0542 -0.88
  104.0494 C7H6N+ 1 104.0495 -0.43
  105.0698 C8H9+ 1 105.0699 -0.85
  115.054 C9H7+ 1 115.0542 -1.83
  116.0619 C9H8+ 1 116.0621 -1.24
  120.021 C4H7ClNO+ 2 120.0211 -0.7
  129.0699 C10H9+ 1 129.0699 0.03
  131.0854 C10H11+ 1 131.0855 -0.94
  132.0807 C9H10N+ 1 132.0808 -0.94
  134.0365 C5H9ClNO+ 2 134.0367 -1.77
  146.0964 C10H12N+ 1 146.0964 -0.47
  148.1119 C10H14N+ 1 148.1121 -1.35
  158.0964 C11H12N+ 1 158.0964 0.07
  159.1038 C11H13N+ 1 159.1043 -2.95
  160.112 C11H14N+ 1 160.1121 -0.2
  172.1123 C12H14N+ 1 172.1121 1.33
  174.1278 C12H16N+ 1 174.1277 0.2
  220.1696 C14H22NO+ 1 220.1696 0.19
  250.0993 C14H17ClNO+ 1 250.0993 -0.15
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  73.0647 24133.9 14
  91.0541 293640.1 180
  103.0541 7972.9 4
  104.0494 12142.4 7
  105.0698 50991.5 31
  115.054 9685.1 5
  116.0619 39651.7 24
  120.021 12294.7 7
  129.0699 92950.7 57
  131.0854 1625506.9 999
  132.0807 7711.5 4
  134.0365 5107.1 3
  146.0964 13817.3 8
  148.1119 13224.8 8
  158.0964 3575.7 2
  159.1038 4588.6 2
  160.112 211626.9 130
  172.1123 8679.7 5
  174.1278 40645.6 24
  220.1696 142925.7 87
  250.0993 14563.3 8
//