ACCESSION: MSBNK-LCSB-LU051254
RECORD_TITLE: Chloranocryl; LC-ESI-QFT; MS2; CE: 60; 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 4842
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4840

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.863 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 39189834.88672
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$SPLASH: splash10-0a4i-8920000000-a3a3aeed4a4b11646873
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 2 55.0189 -0.97
  70.9461 Cl2H- 1 70.9461 0.03
  98.9643 C4ClO- 2 98.9643 -0.4
  100.0194 C7H2N- 1 100.0193 1.38
  113.9985 C7NO- 1 113.9985 0.11
  121.9802 C6HClN- 1 121.9803 -0.97
  123.9959 C6H3ClN- 2 123.996 -0.03
  124.98 C6H2ClO- 2 124.98 0.17
  128.0506 C9H6N- 1 128.0506 0.09
  149.9752 C7HClNO- 1 149.9752 -0.2
  155.0377 C10H5NO- 1 155.0377 0.44
  156.0455 C10H6NO- 1 156.0455 0.26
  159.9726 C6H4Cl2N- 2 159.9726 -0.04
  160.9566 C6H3Cl2O- 1 160.9566 -0.08
  176.9987 C9H4ClNO- 1 176.9987 -0.17
  183.9727 C8H4Cl2N- 1 183.9726 0.61
  185.9519 C7H2Cl2NO- 1 185.9519 -0.22
  187.9666 C7H4Cl2NO- 1 187.9675 -5.05
  190.0065 C10H5ClNO- 1 190.0065 -0.26
  192.0218 C10H7ClNO- 1 192.0222 -1.98
  197.9883 C9H6Cl2N- 1 197.9883 -0.07
  200.004 C9H8Cl2N- 1 200.0039 0.11
  211.9669 C9H4Cl2NO- 1 211.9675 -3.09
  212.9753 C9H5Cl2NO- 1 212.9754 -0.48
  225.9832 C10H6Cl2NO- 1 225.9832 0.01
  227.9989 C10H8Cl2NO- 1 227.9988 0.43
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0189 1440778.1 999
  70.9461 16770.9 11
  98.9643 5286.8 3
  100.0194 4728.1 3
  113.9985 9953.1 6
  121.9802 30508.1 21
  123.9959 7919.7 5
  124.98 47243.5 32
  128.0506 15773.4 10
  149.9752 344069 238
  155.0377 26858.7 18
  156.0455 344978.1 239
  159.9726 90475.5 62
  160.9566 207285.7 143
  176.9987 12073.6 8
  183.9727 15964.6 11
  185.9519 338998.4 235
  187.9666 4857.3 3
  190.0065 82106.4 56
  192.0218 24207.5 16
  197.9883 29311.5 20
  200.004 4411.3 3
  211.9669 6723.2 4
  212.9753 7706.2 5
  225.9832 198820.8 137
  227.9989 264337.2 183
//