MassBank Record: EA008861



 Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008861
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 88

CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenyl-3-pyridazinone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8Cl1N3O1 CH$EXACT_MASS: 221.0350 CH$SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2 CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: PUBCHEM CID:15546 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14790
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 220.0281 MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-9410000000-84ffb69b4e9fe208f8ca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0144 C3HN2- 1 65.0145 -1.87 65.9985 C3NO- 1 65.9985 0.19 73.9803 C2HClN- 1 73.9803 -0.14 74.9643 C2ClO- 1 74.9643 -0.48 117.0457 C7H5N2- 1 117.0458 -0.61 150.0116 C8H5ClN- 1 150.0116 -0.27 220.0286 C10H7ClN3O- 1 220.0283 1.21 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0144 7291.1 195 65.9985 3558.4 95 73.9803 9502.7 255 74.9643 37213.5 999 117.0457 16129.9 433 150.0116 15014 403 220.0286 10636 285 //