ACCESSION: MSBNK-Athens_Univ-AU253504
RECORD_TITLE: Pethoxamid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.180 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$FOCUSED_ION: BASE_PEAK 296.1411
MS$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$SPLASH: splash10-001i-0900000000-df63fc1f8360c452511f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 2 115.0542 -5.62
  116.0612 C9H8+ 2 116.0621 -7.34
  117.0646 C8[13]CH8+ 1 117.066 -11.58
  127.0526 C4H12ClO2+ 2 127.052 4.31
  128.0608 C4H13ClO2+ 2 128.0599 7.22
  129.0689 C10H9+ 2 129.0699 -7.4
  130.0723 C9[13]CH9+ 1 130.0738 -11.22
  131.0846 C10H11+ 2 131.0855 -6.92
  132.0876 C9[13]CH11+ 1 132.0894 -14.1
  144.0792 C4H15ClNO2+ 2 144.0786 4.32
  145.0631 C10H9O+ 2 145.0648 -11.99
  145.0873 C4H16ClNO2+ 2 145.0864 6.19
  146.0946 C4H17ClNO2+ 2 146.0942 2.25
  148.1102 C4H19ClNO2+ 2 148.1099 2.01
  155.0589 C9H12Cl+ 1 155.0622 -21.57
  158.0945 C5H17ClNO2+ 2 158.0942 1.69
  159.1022 C5H18ClNO2+ 2 159.1021 1.17
  160.1108 C11H14N+ 2 160.1121 -7.67
  161.1146 C10[13]CH14N+ 1 161.116 -8.53
  172.1104 C6H19ClNO2+ 2 172.1099 2.94
  174.1263 C6H21ClNO2+ 2 174.1255 4.38
  190.1214 C12H16NO+ 1 190.1226 -6.56
  220.1679 C14H22NO+ 1 220.1696 -7.71
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.0536 72828 128
  116.0612 65024 115
  117.0646 7708 13
  127.0526 3300 5
  128.0608 34368 60
  129.0689 156276 276
  130.0723 17584 31
  131.0846 564200 999
  132.0876 44984 79
  144.0792 3304 5
  145.0631 5024 8
  145.0873 4512 7
  146.0946 5084 9
  148.1102 5408 9
  155.0589 7208 12
  158.0945 4420 7
  159.1022 3588 6
  160.1108 34692 61
  161.1146 3812 6
  172.1104 3132 5
  174.1263 11564 20
  190.1214 3380 5
  220.1679 12048 21
//