ACCESSION: MSBNK-LCSB-LU051256
RECORD_TITLE: Chloranocryl; LC-ESI-QFT; MS2; CE: 90; 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 4866
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4863
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 39052315.19434
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$SPLASH: splash10-0a4i-9300000000-4fbdd60bffb5ce211a13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 2 55.0189 -0.55
  86.0037 C6N- 1 86.0036 0.66
  89.0032 C6HO- 2 89.0033 -0.49
  98.9644 C4ClO- 2 98.9643 0.68
  100.0194 C7H2N- 1 100.0193 1.38
  113.9986 C7NO- 1 113.9985 0.71
  114.035 C8H4N- 1 114.0349 0.43
  121.9803 C6HClN- 1 121.9803 0.15
  123.9962 C6H3ClN- 2 123.996 2.18
  124.98 C6H2ClO- 2 124.98 0.23
  149.9752 C7HClNO- 1 149.9752 0.1
  155.0377 C10H5NO- 1 155.0377 0.44
  156.0455 C10H6NO- 1 156.0455 0.06
  159.9729 C6H4Cl2N- 2 159.9726 1.39
  160.9566 C6H3Cl2O- 1 160.9566 -0.17
  185.952 C7H2Cl2NO- 1 185.9519 0.44
  190.007 C10H5ClNO- 1 190.0065 2.55
  225.9832 C10H6Cl2NO- 1 225.9832 0.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0189 847670.6 999
  86.0037 35255.4 41
  89.0032 5813.8 6
  98.9644 46107.3 54
  100.0194 16042.3 18
  113.9986 23633 27
  114.035 4839.5 5
  121.9803 80116.7 94
  123.9962 4106.6 4
  124.98 46320.4 54
  149.9752 103328.8 121
  155.0377 22976 27
  156.0455 38276.3 45
  159.9729 10925.1 12
  160.9566 23751.5 27
  185.952 10475.9 12
  190.007 12377.3 14
  225.9832 3843.2 4
//