ACCESSION: MSBNK-Athens_Univ-AU253505
RECORD_TITLE: Pethoxamid; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.178 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$FOCUSED_ION: BASE_PEAK 296.1413
MS$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$SPLASH: splash10-017i-0900000000-c1c79772ab16a180acc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 2 115.0542 -5.21
  116.0612 C9H8+ 2 116.0621 -7.29
  117.0642 C8[13]CH8+ 1 117.066 -15.12
  119.084 C3H16ClO2+ 2 119.0833 5.46
  126.0448 C4H11ClO2+ 2 126.0442 4.99
  127.0533 C10H7+ 2 127.0542 -7.45
  128.0608 C4H13ClO2+ 2 128.0599 7.7
  129.0687 C10H9+ 2 129.0699 -9.31
  130.0728 C9[13]CH9+ 1 130.0738 -7.26
  131.0845 C10H11+ 2 131.0855 -7.87
  132.0875 C9[13]CH11+ 1 132.0894 -14.79
  133.0883 C9H11N+ 2 133.0886 -2.33
  141.0689 C11H9+ 2 141.0699 -6.89
  142.0755 C5H15ClO2+ 2 142.0755 0.26
  143.072 C10H9N+ 2 143.073 -6.6
  144.0792 C4H15ClNO2+ 2 144.0786 4.5
  145.0635 C10H9O+ 2 145.0648 -9.02
  145.0869 C4H16ClNO2+ 2 145.0864 3.24
  146.0668 C9[13]CH9O+ 1 146.0687 -13.1
  146.0941 C4H17ClNO2+ 2 146.0942 -1.07
  147.1012 C4H18ClNO2+ 2 147.1021 -6.01
  148.1104 C4H19ClNO2+ 2 148.1099 3.38
  155.0591 C9H12Cl+ 1 155.0622 -19.74
  156.063 C8[13]CH12Cl+ 1 156.0661 -19.75
  157.0868 C5H16ClNO2+ 2 157.0864 2.8
  158.0944 C5H17ClNO2+ 2 158.0942 0.83
  159.1027 C5H18ClNO2+ 2 159.1021 3.95
  160.1103 C11H14N+ 2 160.1121 -11.02
  161.1135 C10[13]CH14N+ 1 161.116 -15.63
  172.1113 C12H14N+ 2 172.1121 -4.48
  174.1256 C6H21ClNO2+ 2 174.1255 0.64
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115.0536 101516 796
  116.0612 67708 530
  117.0642 8140 63
  119.084 784 6
  126.0448 1176 9
  127.0533 6572 51
  128.0608 55884 438
  129.0687 105656 828
  130.0728 12112 94
  131.0845 127388 999
  132.0875 14844 116
  133.0883 1400 10
  141.0689 1032 8
  142.0755 1488 11
  143.072 1408 11
  144.0792 7472 58
  145.0635 6152 48
  145.0869 4748 37
  146.0668 784 6
  146.0941 3748 29
  147.1012 872 6
  148.1104 2684 21
  155.0591 11392 89
  156.063 1528 11
  157.0868 776 6
  158.0944 5304 41
  159.1027 2400 18
  160.1103 10724 84
  161.1135 1520 11
  172.1113 2416 18
  174.1256 1848 14
//