ACCESSION: MSBNK-LCSB-LU051253
RECORD_TITLE: Chloranocryl; LC-ESI-QFT; MS2; CE: 45; 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 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 4870
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4866
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 37137360.13672
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$SPLASH: splash10-056r-3590000000-15012ef7817431c90124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 2 55.0189 -0.97
  70.9461 Cl2H- 1 70.9461 1
  121.9805 C6HClN- 1 121.9803 1.65
  124.9799 C6H2ClO- 2 124.98 -0.87
  128.0504 C9H6N- 1 128.0506 -0.98
  149.9752 C7HClNO- 1 149.9752 -0.2
  155.0374 C10H5NO- 1 155.0377 -1.43
  156.0455 C10H6NO- 1 156.0455 0.06
  159.9726 C6H4Cl2N- 2 159.9726 -0.32
  160.9566 C6H3Cl2O- 1 160.9566 0.02
  176.9984 C9H4ClNO- 1 176.9987 -1.63
  183.9732 C8H4Cl2N- 1 183.9726 2.93
  185.9519 C7H2Cl2NO- 1 185.9519 -0.22
  187.9684 C7H4Cl2NO- 1 187.9675 4.36
  190.0065 C10H5ClNO- 1 190.0065 0.06
  192.0222 C10H7ClNO- 1 192.0222 0.17
  197.988 C9H6Cl2N- 1 197.9883 -1.31
  200.0038 C9H8Cl2N- 1 200.0039 -0.65
  209.9881 C10H6Cl2N- 1 209.9883 -0.79
  210.9722 C10H5Cl2O- 1 210.9723 -0.6
  211.9675 C9H4Cl2NO- 1 211.9675 0.01
  211.9795 C10H6Cl2O- 1 211.9801 -3.1
  212.9753 C9H5Cl2NO- 1 212.9754 -0.2
  225.9833 C10H6Cl2NO- 1 225.9832 0.28
  227.9989 C10H8Cl2NO- 1 227.9988 0.1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0189 1418114.5 487
  70.9461 23286.1 8
  121.9805 3854.7 1
  124.9799 13720 4
  128.0504 8505.7 2
  149.9752 195563.3 67
  155.0374 9767.9 3
  156.0455 601460.2 206
  159.9726 132161.9 45
  160.9566 240273.7 82
  176.9984 22857.8 7
  183.9732 20431 7
  185.9519 641562.7 220
  187.9684 5300.4 1
  190.0065 125708.2 43
  192.0222 72376.1 24
  197.988 43688.2 15
  200.0038 28056.7 9
  209.9881 16388.8 5
  210.9722 7289.2 2
  211.9675 14429.8 4
  211.9795 7770.7 2
  212.9753 43839.4 15
  225.9833 453655.4 156
  227.9989 2903548.5 999
//