MassBank Record: MSBNK-UFZ-UF412601
ACCESSION: MSBNK-UFZ-UF412601
RECORD_TITLE: Desphenyl chloridazon; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER
86506
CH$LINK: COMPTOX
DTXSID50212792
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0002-0900000000-325a1884d4f6bdba0c18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.9981 C4H4ClNO+ 1 116.9976 4.51
146.0123 C4H5ClN3O+ 1 146.0116 4.7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
116.9981 7719.3 18
146.0123 422069 999
//
system version 2.2.6-SNAPSHOT