ACCESSION: MSBNK-Eawag-EQ305156
RECORD_TITLE: Propanil; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3051

CH$NAME: Propanil
CH$NAME: N-(3,4-dichlorophenyl)propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉Cl₂NO
CH$EXACT_MASS: 217.00612
CH$SMILES: Clc1ccc(NC(=O)CC)cc1Cl
CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
CH$LINK: CAS 709-98-8
CH$LINK: KEGG C14229
CH$LINK: PUBCHEM CID:4933
CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4764
CH$LINK: COMPTOX DTXSID8022111

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 215.999
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988
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 1.9.6

PK$SPLASH: splash10-0a4i-0900000000-173d9ed53aba8825dfda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0193 C6H2N- 1 88.0193 0.2
  123.9959 C6H3ClN- 2 123.996 0
  124.9799 C6H2ClO- 2 124.98 -0.29
  149.9752 C7HClNO- 1 149.9752 -0.37
  159.9726 C6H4Cl2N- 2 159.9726 0.14
  160.9567 C6H3Cl2O- 1 160.9566 0.54
  199.9672 C8H4Cl2NO- 1 199.9675 -1.66
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  88.0193 595709.8 134
  123.9959 1411657 319
  124.9799 194315.7 43
  149.9752 41890.2 9
  159.9726 4412167.4 999
  160.9567 155356.3 35
  199.9672 48366.1 10
//