ACCESSION: MSBNK-Athens_Univ-AU253506
RECORD_TITLE: Pethoxamid; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.5-32.2 eV
AC$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 10.198 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$FOCUSED_ION: BASE_PEAK 296.1417
MS$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$SPLASH: splash10-001i-3930000000-b8bf034ed80b3d66ffc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0337 C2H5O+ 1 45.0335 4.16
  73.0646 C4H9O+ 2 73.0648 -2.22
  91.0543 C7H7+ 1 91.0542 1.09
  92.0578 C6[13]CH7+ 1 92.0581 -3.3
  105.0708 C8H9+ 1 105.0699 8.51
  115.0548 C9H7+ 2 115.0542 4.83
  116.0626 C9H8+ 2 116.0621 4.95
  128.062 C10H8+ 2 128.0621 -0.27
  129.0704 C10H9+ 2 129.0699 4.31
  130.074 C9[13]CH9+ 1 130.0738 1.62
  131.0864 C10H11+ 2 131.0855 6.99
  132.0897 C9[13]CH11+ 1 132.0894 2.03
  133.093 C8[13]C2H11+ 1 133.0928 1.55
  160.1124 C11H14N+ 2 160.1121 1.9
  174.1283 C12H16N+ 2 174.1277 3.37
  176.1074 C11H14NO+ 1 176.107 2.21
  220.1706 C14H22NO+ 1 220.1696 4.78
  221.1738 C13[13]CH22NO+ 1 221.1735 1.37
  250.1 C14H17ClNO+ 1 250.0993 2.67
  251.1034 C13[13]CH17ClNO+ 1 251.1032 0.84
  252.0974 C14H17[37]ClNO+ 1 252.0969 2.11
  253.1005 C14H18ClO2+ 1 253.099 6.02
  296.1419 C16H23ClNO2+ 1 296.1412 2.54
  297.1447 C15[13]CH23ClNO2+ 1 297.1451 -1.21
  298.1395 C16H23[37]ClNO2+ 1 298.1388 2.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  45.0337 9388 9
  73.0646 87004 91
  91.0543 345028 363
  92.0578 18788 19
  105.0708 15352 16
  115.0548 17428 18
  116.0626 36484 38
  128.062 6612 6
  129.0704 76212 80
  130.074 8276 8
  131.0864 949072 999
  132.0897 111936 117
  133.093 4776 5
  160.1124 19944 20
  174.1283 14128 14
  176.1074 5596 5
  220.1706 75016 78
  221.1738 11428 12
  250.1 207300 218
  251.1034 35660 37
  252.0974 66116 69
  253.1005 5444 5
  296.1419 28392 29
  297.1447 5652 5
  298.1395 7648 8
//