MassBank Record: UF412602



 Desphenyl chloridazon; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412602
RECORD_TITLE: Desphenyl chloridazon; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4126

CH$NAME: Desphenyl chloridazon CH$NAME: 5-Amino-4-chloropyridazin-3(2H)-one CH$NAME: 4-Amino-5-chloro-1H-pyridazin-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H4ClN3O CH$EXACT_MASS: 145.0043 CH$SMILES: NC1=C(Cl)C(=O)NN=C1 CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: CHEBI 83479 CH$LINK: PUBCHEM CID:95827 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 86506
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.634 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1335 MS$FOCUSED_ION: PRECURSOR_M/Z 146.0116 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0002-0900000000-b45afbb6add51f688e36 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.9982 C4H4ClNO+ 1 116.9976 4.84 146.0123 C4H5ClN3O+ 1 146.0116 4.7 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 116.9982 42649.5 252 146.0123 168430.9 999 //