ACCESSION: MSBNK-LCSB-LU134154
RECORD_TITLE: Propanil; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1341
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4487
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4485
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propanil
CH$NAME: N-(3,4-dichlorophenyl)propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉Cl₂NO
CH$EXACT_MASS: 217.0061
CH$SMILES: CCC(=O)NC1=CC=C(Cl)C(Cl)=C1
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$LINK: CHEBI 34936
CH$LINK: KEGG C14229
CH$LINK: PUBCHEM CID:4933
CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4764

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.574 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 215.9988
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79984819.70703
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 2.99.2

PK$SPLASH: splash10-0a4i-0900000000-fff8f532420ba6faab52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 2 55.0189 -0.54
  88.0192 C6H2N- 1 88.0193 -1.3
  123.9959 C6H3ClN- 2 123.996 -0.02
  124.98 C6H2ClO- 2 124.98 -0.01
  149.9753 C7HClNO- 1 149.9752 0.58
  159.9726 C6H4Cl2N- 2 159.9726 -0.04
  160.9567 C6H3Cl2O- 1 160.9566 0.3
  185.952 C7H2Cl2NO- 1 185.9519 0.83
  199.9675 C8H4Cl2NO- 1 199.9675 -0.17
  215.9987 C9H8Cl2NO- 1 215.9988 -0.45
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0189 22282 2
  88.0192 65353.6 6
  123.9959 982011.3 90
  124.98 47688.9 4
  149.9753 28426.6 2
  159.9726 10786516 999
  160.9567 158401 14
  185.952 42503 3
  199.9675 32699.7 3
  215.9987 604759.9 56
//