MassBank Record: EA008851



 Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008851
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; 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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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 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$SPLASH: splash10-0fk9-3950000000-f61460b8d1623c5b54c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0145 C3HN2- 1 65.0145 -0.49 65.9985 C3NO- 1 65.9985 -0.56 73.9803 C2HClN- 1 73.9803 -0.14 74.9644 C2ClO- 1 74.9643 0.59 100.9674 C3ClNO- 1 100.9674 -0.3 100.9912 C3H2ClN2- 1 100.9912 0.2 117.0459 C7H5N2- 1 117.0458 0.41 126.9703 C4ClN2O- 1 126.9705 -0.9 144.0565 C8H6N3- 1 144.0567 -1.39 150.0116 C8H5ClN- 1 150.0116 -0.07 177.0219 C9H6ClN2- 1 177.0225 -3.67 184.0517 C10H6N3O- 1 184.0516 0.51 193.0172 C9H6ClN2O- 1 193.0174 -0.85 220.0284 C10H7ClN3O- 1 220.0283 0.58 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0145 47088.5 156 65.9985 10448.4 34 73.9803 111092.7 368 74.9644 11931.2 39 100.9674 72224.5 239 100.9912 104079.2 345 117.0459 27623.6 91 126.9703 34469.6 114 144.0565 53131.1 176 150.0116 85156.7 282 177.0219 9029.7 29 184.0517 97947.4 324 193.0172 18075.7 59 220.0284 301215.3 999 //