ACCESSION: MSBNK-Eawag-EA070005
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 700

CH$NAME: Pethoxamide
CH$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$EXACT_MASS: 295.1334
CH$SMILES: ClCC(=O)N(CCOCC)\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$LINK: PUBCHEM CID:6450826
CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953376
CH$LINK: COMPTOX DTXSID4057928

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1418
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-2900000000-b775f7e75183dbd82e9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.74
  73.0648 C4H9O+ 1 73.0648 0.26
  77.0388 C6H5+ 1 77.0386 2.9
  91.0543 C7H7+ 1 91.0542 0.37
  103.0543 C8H7+ 1 103.0542 0.52
  104.0497 C7H6N+ 1 104.0495 1.96
  105.0699 C8H9+ 1 105.0699 0.41
  115.0541 C9H7+ 1 115.0542 -1.36
  116.0621 C9H8+ 1 116.0621 0.07
  129.0698 C10H9+ 1 129.0699 -0.36
  131.0856 C10H11+ 1 131.0855 0.25
  143.061 C9H7N2+ 1 143.0604 4.51
  145.0884 C10H11N+ 1 145.0886 -1.31
  146.096 C10H12N+ 1 146.0964 -2.85
  147.1045 C10H13N+ 1 147.1043 1.35
  148.1124 C10H14N+ 1 148.1121 1.92
  159.1038 C11H13N+ 1 159.1043 -3.08
  160.1121 C11H14N+ 1 160.1121 -0.16
  172.1119 C12H14N+ 1 172.1121 -0.96
  174.1278 C12H16N+ 1 174.1277 0.66
  190.1225 C12H16NO+ 1 190.1226 -0.48
  220.1697 C14H22NO+ 1 220.1696 0.41
  250.0992 C14H17ClNO+ 1 250.0993 -0.67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0387 4737.5 2
  73.0648 21954.1 10
  77.0388 4169.8 2
  91.0543 821215.5 402
  103.0543 20779.4 10
  104.0497 11202.7 5
  105.0699 64072 31
  115.0541 30338.1 14
  116.0621 145093.6 71
  129.0698 240480.9 117
  131.0856 2039419.4 999
  143.061 8600.1 4
  145.0884 5395.5 2
  146.096 13316 6
  147.1045 12597.6 6
  148.1124 13814.8 6
  159.1038 8246.3 4
  160.1121 140918.6 69
  172.1119 5471.9 2
  174.1278 40670 19
  190.1225 11068.1 5
  220.1697 79955.2 39
  250.0992 11864.6 5
//