ACCESSION: MSBNK-CASMI_2016-SM839902
RECORD_TITLE: Pethoxamid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8399

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$EXACT_MASS: 295.13391
CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.865 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.141
MS$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 2.3.1

PK$SPLASH: splash10-001i-2950000000-4e75e464ac2508270067
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.27
  70.0401 C2H4N3+ 1 70.04 1.24
  73.0648 C4H9O+ 1 73.0648 0.71
  91.0542 C7H7+ 1 91.0542 0
  103.0543 C8H7+ 1 103.0542 0.35
  104.0494 C7H6N+ 1 104.0495 -0.37
  105.0699 C8H9+ 1 105.0699 0.12
  115.0541 C9H7+ 1 115.0542 -0.72
  116.0621 C9H8+ 1 116.0621 0.14
  120.0211 C4H7ClNO+ 2 120.0211 0.24
  128.0622 C10H8+ 1 128.0621 1.48
  129.0699 C10H9+ 1 129.0699 0.28
  131.0855 C10H11+ 1 131.0855 -0.1
  132.0806 C9H10N+ 1 132.0808 -1.71
  133.0648 C9H9O+ 2 133.0648 -0.06
  134.0367 C5H9ClNO+ 2 134.0367 -0.11
  146.0964 C10H12N+ 1 146.0964 -0.18
  147.104 C10H13N+ 1 147.1043 -1.49
  148.0523 C6H11ClNO+ 2 148.0524 -0.2
  148.112 C10H14N+ 1 148.1121 -0.5
  159.1042 C11H13N+ 1 159.1043 -0.49
  160.1121 C11H14N+ 1 160.1121 -0.08
  172.1118 C12H14N+ 1 172.1121 -1.42
  174.1278 C12H16N+ 1 174.1277 0.39
  176.107 C11H14NO+ 1 176.107 0.21
  190.1224 C12H16NO+ 1 190.1226 -1.15
  219.1619 C14H21NO+ 1 219.1618 0.64
  220.1696 C14H22NO+ 1 220.1696 0.25
  250.0994 C14H17ClNO+ 1 250.0993 0.23
  296.1413 C16H23ClNO2+ 1 296.1412 0.47
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0387 449628.1 1
  70.0401 341805.2 1
  73.0648 13444339 54
  91.0542 62730916 253
  103.0543 2007650.4 8
  104.0494 534243.8 2
  105.0699 3301083 13
  115.0541 2248859.2 9
  116.0621 8088593.5 32
  120.0211 592950.2 2
  128.0622 441369.3 1
  129.0699 16813960 67
  131.0855 247297792 999
  132.0806 325693.7 1
  133.0648 456611 1
  134.0367 1366642.8 5
  146.0964 464740.6 1
  147.104 971038.2 3
  148.0523 2061559.2 8
  148.112 440948.5 1
  159.1042 340568.2 1
  160.1121 3674969.8 14
  172.1118 280894.2 1
  174.1278 1804793.9 7
  176.107 1398966.2 5
  190.1224 599553.5 2
  219.1619 833019.8 3
  220.1696 8217656 33
  250.0994 98153544 396
  296.1413 66403700 268
//