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MassBank Record: LU086303

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: LU086303
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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9111
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9106

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 POSITIVE
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 17.344 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1270317.5
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$SPLASH: splash10-000i-0950000000-d2b3bc20702aca3ad26f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0335 C7H5O+ 2 105.0335 0.34
  125.9866 C6H3ClO+ 1 125.9867 -0.84
  139.0503 C6H7N2O2+ 2 139.0502 0.67
  203.9858 C10H3ClNO2+ 1 203.9847 5.49
  205.9823 C13HClN+ 1 205.9792 14.88
  212.9867 C11H2ClN2O+ 1 212.985 8.02
  271.9761 C16HClN2O+ 1 271.9772 -3.88
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105.0335 2103.4 92
  125.9866 2158.5 94
  139.0503 22765.5 999
  203.9858 2097.1 92
  205.9823 4107.6 180
  212.9867 5596.4 245
  271.9761 5209.9 228
//

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