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MassBank Record: LU086353

Halofenozide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

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

ACCESSION: LU086353
RECORD_TITLE: Halofenozide; LC-ESI-QFT; MS2; CE: 45; 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 4630
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4626

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.298 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 97523227.97266
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$SPLASH: splash10-00di-0900000000-ddc41a5954c56fa0b419
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0393 C6H5- 1 77.0397 -4.3
  93.0344 C6H5O- 2 93.0346 -1.52
  111.0007 C6H4Cl- 1 111.0007 -0.14
  121.0294 C7H5O2- 2 121.0295 -0.52
  151.0069 C7H4ClN2- 2 151.0068 0.64
  154.0066 C7H5ClNO- 2 154.0065 0.52
  154.9906 C7H4ClO2- 1 154.9905 0.18
  161.0356 C8H5N2O2- 2 161.0357 -0.4
  176.108 C11H14NO- 2 176.1081 -0.57
  194.9967 C8H4ClN2O2- 1 194.9967 0.11
  272.0359 C14H9ClN2O2- 1 272.0358 0.29
  273.0437 C14H10ClN2O2- 1 273.0436 0.35
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0393 107918.5 2
  93.0344 71109.2 1
  111.0007 345789.7 7
  121.0294 43264772 999
  151.0069 57578.3 1
  154.0066 82045.6 1
  154.9906 1336490.5 30
  161.0356 313809.3 7
  176.108 157142.4 3
  194.9967 232082.7 5
  272.0359 213612.9 4
  273.0437 160209.5 3
//

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