ACCESSION: MSBNK-Eawag-EA070011
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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$SPLASH: splash10-001i-2900000000-cad58f14475a932134a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.39
  91.0543 C7H7+ 1 91.0542 0.37
  103.0542 C8H7+ 1 103.0542 -0.26
  104.0494 C7H6N+ 1 104.0495 -0.92
  105.0699 C8H9+ 1 105.0699 -0.06
  115.0542 C9H7+ 1 115.0542 -0.06
  116.062 C9H8+ 1 116.0621 -0.01
  120.0209 C4H7ClNO+ 2 120.0211 -1.07
  128.0617 C10H8+ 1 128.0621 -2.36
  129.0699 C10H9+ 1 129.0699 0.34
  130.0653 C9H8N+ 1 130.0651 1.11
  131.0856 C10H11+ 1 131.0855 0.18
  143.0605 C9H7N2+ 1 143.0604 1.02
  146.0966 C10H12N+ 1 146.0964 0.99
  147.104 C10H13N+ 1 147.1043 -1.57
  148.1122 C10H14N+ 1 148.1121 0.64
  158.0962 C11H12N+ 1 158.0964 -1.62
  159.104 C11H13N+ 1 159.1043 -1.51
  160.112 C11H14N+ 1 160.1121 -0.29
  172.1121 C12H14N+ 1 172.1121 0.02
  174.1276 C12H16N+ 1 174.1277 -0.44
  190.1225 C12H16NO+ 1 190.1226 -0.69
  220.1695 C14H22NO+ 1 220.1696 -0.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  73.0648 10301.1 8
  91.0543 468389.9 384
  103.0542 15105.5 12
  104.0494 9076.2 7
  105.0699 39975.5 32
  115.0542 15292.4 12
  116.062 80429.7 66
  120.0209 4084.6 3
  128.0617 2482.4 2
  129.0699 144242.2 118
  130.0653 2362.5 1
  131.0856 1215868.1 999
  143.0605 4927.6 4
  146.0966 9031.7 7
  147.104 6016.3 4
  148.1122 8976.7 7
  158.0962 3912 3
  159.104 5173.5 4
  160.112 87502.1 71
  172.1121 4608.8 3
  174.1276 19635.6 16
  190.1225 9235.5 7
  220.1695 43466.8 35
//