MassBank Record: EA008804



 Chloridazon; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008804
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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 222.0432 MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 MS$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$SPLASH: splash10-00di-0090000000-127bb5c0fd1add5f5177 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.51 77.0384 C6H5+ 1 77.0386 -2.16 92.0495 C6H6N+ 1 92.0495 0.48 94.0652 C6H8N+ 1 94.0651 1.11 100.9903 C3H2ClN2+ 1 100.9901 1.66 104.0496 C7H6N+ 1 104.0495 0.91 105.0446 C6H5N2+ 1 105.0447 -1.38 128.985 C4H2ClN2O+ 1 128.985 -0.13 146.0117 C4H5ClN3O+ 1 146.0116 0.78 159.0554 C9H7N2O+ 1 159.0553 0.51 159.0784 C9H9N3+ 1 159.0791 -4.33 186.0663 C10H8N3O+ 1 186.0662 0.44 193.0292 C10H8ClNO+ 1 193.0289 1.49 195.0322 C9H8ClN2O+ 1 195.032 1.3 205.0161 C10H6ClN2O+ 1 205.0163 -1.25 222.0431 C10H9ClN3O+ 1 222.0429 1.28 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0386 7444 2 77.0384 31187.2 9 92.0495 75685.6 22 94.0652 45544.6 13 100.9903 3529.9 1 104.0496 199790.6 59 105.0446 5717 1 128.985 36852.2 10 146.0117 22825.8 6 159.0554 3949 1 159.0784 3880.1 1 186.0663 33251.9 9 193.0292 18765.4 5 195.0322 5989.4 1 205.0161 10399 3 222.0431 3375664.2 999 //