ACCESSION: MSBNK-LCSB-LU051251
RECORD_TITLE: Chloranocryl; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 512
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4863
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4858

CH$NAME: Chloranocryl
CH$NAME: N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉Cl₂NO
CH$EXACT_MASS: 229.0061
CH$SMILES: CC(=C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)
CH$LINK: CAS 2164-09-2
CH$LINK: CHEBI 82173
CH$LINK: KEGG C19046
CH$LINK: PUBCHEM CID:16560
CH$LINK: INCHIKEY VCBRBUKGTWLJOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15700

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 227.999
MS$FOCUSED_ION: PRECURSOR_M/Z 227.9988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39543709.12012
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$SPLASH: splash10-004i-0090000000-b9f73be8983d8a11bba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 2 55.0189 -0.76
  156.0455 C10H6NO- 1 156.0455 0.26
  159.9726 C6H4Cl2N- 2 159.9726 0.06
  160.9567 C6H3Cl2O- 1 160.9566 0.49
  185.9518 C7H2Cl2NO- 1 185.9519 -0.47
  190.0071 C10H5ClNO- 1 190.0065 2.87
  192.0221 C10H7ClNO- 1 192.0222 -0.23
  212.975 C9H5Cl2NO- 1 212.9754 -1.56
  225.9834 C10H6Cl2NO- 1 225.9832 0.75
  227.9988 C10H8Cl2NO- 1 227.9988 -0.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0189 212612.6 11
  156.0455 159874.8 8
  159.9726 23740.3 1
  160.9567 31121.7 1
  185.9518 79067.5 4
  190.0071 26072.1 1
  192.0221 54897.9 2
  212.975 25093.6 1
  225.9834 139303.2 7
  227.9988 19133284 999
//