ACCESSION: MSBNK-Eawag-EA070012
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000x-6900000000-cda296a3533f85885041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.02
  73.0648 C4H9O+ 1 73.0648 0.39
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0543 C6H7+ 1 79.0542 0.67
  91.0543 C7H7+ 1 91.0542 0.92
  103.0542 C8H7+ 1 103.0542 0.13
  104.0495 C7H6N+ 1 104.0495 0.04
  105.0699 C8H9+ 1 105.0699 0.41
  115.0543 C9H7+ 1 115.0542 0.38
  116.0621 C9H8+ 1 116.0621 0.42
  119.085 C9H11+ 1 119.0855 -4.09
  120.0211 C4H7ClNO+ 2 120.0211 -0.07
  128.0621 C10H8+ 1 128.0621 0.38
  129.0699 C10H9+ 1 129.0699 0.49
  130.0653 C9H8N+ 1 130.0651 1.11
  131.0856 C10H11+ 1 131.0855 0.48
  132.0806 C9H10N+ 1 132.0808 -1.1
  143.0605 C9H7N2+ 1 143.0604 0.67
  145.0885 C10H11N+ 1 145.0886 -0.63
  146.0966 C10H12N+ 1 146.0964 0.92
  148.1122 C10H14N+ 1 148.1121 0.7
  155.0605 C10H7N2+ 1 155.0604 0.68
  158.0966 C11H12N+ 1 158.0964 0.98
  159.1044 C11H13N+ 1 159.1043 0.87
  160.1121 C11H14N+ 1 160.1121 0.28
  172.1123 C12H14N+ 1 172.1121 1.53
  174.1275 C12H16N+ 1 174.1277 -1.58
  190.1227 C12H16NO+ 1 190.1226 0.47
  220.1705 C14H22NO+ 1 220.1696 3.95
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0384 1978.7 2
  73.0648 4159.1 5
  77.0385 2921.6 3
  79.0543 2521.9 3
  91.0543 793226.9 999
  103.0542 22864.2 28
  104.0495 13764.5 17
  105.0699 39845.1 50
  115.0543 37692.1 47
  116.0621 172728.8 217
  119.085 2003.9 2
  120.0211 2149.3 2
  128.0621 4686.2 5
  129.0699 149105.6 187
  130.0653 2824 3
  131.0856 507021 638
  132.0806 3140.3 3
  143.0605 7237.4 9
  145.0885 8840.8 11
  146.0966 5546 6
  148.1122 5070.1 6
  155.0605 2498.4 3
  158.0966 4896.4 6
  159.1044 2914.1 3
  160.1121 53284.1 67
  172.1123 3202.6 4
  174.1275 4535.2 5
  190.1227 4238.8 5
  220.1705 2892 3
//