ACCESSION: MSBNK-Athens_Univ-AU253502
RECORD_TITLE: Pethoxamid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2535

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$EXACT_MASS: 295.1339066
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.159 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 296.1414
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0950000000-c53e937f9be2b129e0f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 2 115.0542 -4.12
  116.0612 C9H8+ 2 116.0621 -7.27
  129.069 C10H9+ 2 129.0699 -6.97
  131.0849 C10H11+ 2 131.0855 -4.96
  132.0882 C9[13]CH11+ 1 132.0894 -9.41
  174.1267 C12H16N+ 2 174.1277 -5.67
  176.1055 C11H14NO+ 1 176.107 -8.28
  219.1612 C14H21NO+ 1 219.1618 -2.77
  220.1691 C14H22NO+ 1 220.1696 -2.31
  221.1727 C13[13]CH22NO+ 1 221.1735 -3.52
  250.0992 C14H17ClNO+ 1 250.0993 -0.34
  251.1023 C13[13]CH17ClNO+ 1 251.1032 -3.66
  252.0963 C14H17[37]ClNO+ 1 252.0969 -2.27
  253.0995 C14H18ClO2+ 1 253.099 1.94
  296.1411 C16H23ClNO2+ 1 296.1412 -0.38
  297.1446 C15[13]CH23ClNO2+ 1 297.1451 -1.71
  298.1386 C16H23[37]ClNO2+ 1 298.1388 -0.64
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0538 17076 7
  116.0612 18936 8
  129.069 64548 29
  131.0849 2207220 999
  132.0882 176332 79
  174.1267 15848 7
  176.1055 17484 7
  219.1612 11776 5
  220.1691 123816 56
  221.1727 15332 6
  250.0992 976084 441
  251.1023 111380 50
  252.0963 203932 92
  253.0995 16712 7
  296.1411 113908 51
  297.1446 18368 8
  298.1386 27136 12
//