MassBank Record: EA008864



 Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008864
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0udi-3900000000-bc9bbef89b754e9f18c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0145 C3HN2- 1 65.0145 -0.18 73.9802 C2HClN- 1 73.9803 -0.81 74.9643 C2ClO- 1 74.9643 0.19 100.9673 C3ClNO- 1 100.9674 -1.29 100.9912 C3H2ClN2- 1 100.9912 -0.09 117.0457 C7H5N2- 1 117.0458 -1.38 126.9701 C4ClN2O- 1 126.9705 -2.63 144.0568 C8H6N3- 1 144.0567 0.55 150.0114 C8H5ClN- 1 150.0116 -1.14 177.0222 C9H6ClN2- 1 177.0225 -1.58 184.0516 C10H6N3O- 1 184.0516 -0.14 193.0171 C9H6ClN2O- 1 193.0174 -1.78 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 65.0145 12431.5 448 73.9802 27695.3 999 74.9643 1910.3 68 100.9673 15944.8 575 100.9912 17885.3 645 117.0457 5288.9 190 126.9701 8165.6 294 144.0568 10192.1 367 150.0114 23076.5 832 177.0222 1726.4 62 184.0516 25403.5 916 193.0171 4358.5 157 //