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MassBank Record: LU086355

Halofenozide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU086355
RECORD_TITLE: Halofenozide; LC-ESI-QFT; MS2; CE: 75; 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 863
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4651
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4647

CH$NAME: Halofenozide
CH$NAME: N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H19ClN2O2
CH$EXACT_MASS: 330.1135
CH$SMILES: CC(C)(C)N(NC(=O)C1=CC=C(Cl)C=C1)C(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
CH$LINK: CAS 112226-61-6
CH$LINK: CHEBI 38451
CH$LINK: KEGG C18791
CH$LINK: PUBCHEM CID:114994
CH$LINK: INCHIKEY CNKHSLKYRMDDNQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 102925

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.298 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 329.1061
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1062
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 95763716.29492
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$SPLASH: splash10-00di-0900000000-3e37826b9d4183facd9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0396 C6H5- 1 77.0397 -0.54
  80.0268 C5H4O- 2 80.0268 -0.01
  93.0346 C6H5O- 2 93.0346 -0.05
  108.0217 C6H4O2- 2 108.0217 0.45
  111.0007 C6H4Cl- 1 111.0007 -0.14
  117.0458 C7H5N2- 1 117.0458 -0.56
  120.0456 C7H6NO- 2 120.0455 0.55
  121.0295 C7H5O2- 2 121.0295 -0.2
  151.0069 C7H4ClN2- 2 151.0068 0.03
  154.0064 C7H5ClNO- 2 154.0065 -0.77
  154.9906 C7H4ClO2- 1 154.9905 0.37
  161.0356 C8H5N2O2- 2 161.0357 -0.3
  176.1076 C11H14NO- 2 176.1081 -2.65
  194.9965 C8H4ClN2O2- 1 194.9967 -1.07
  271.028 C14H8ClN2O2- 1 271.028 0.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0396 25385.6 5
  80.0268 11075.3 2
  93.0346 144143.5 28
  108.0217 31504.8 6
  111.0007 522335.3 104
  117.0458 26410.8 5
  120.0456 18291.2 3
  121.0295 4993673.5 999
  151.0069 23521.1 4
  154.0064 14789.5 2
  154.9906 135728.2 27
  161.0356 38297.9 7
  176.1076 12200.3 2
  194.9965 27395.9 5
  271.028 8595.7 1
//

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