MassBank Record: SM840201



 Chloridazon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM840201
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8402

CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8ClN3O CH$EXACT_MASS: 221.03559 CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)c1ccccc1 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$LINK: CHEBI 81838 CH$LINK: KEGG C18570 CH$LINK: PUBCHEM CID:15546 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14790
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.549 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.1499 MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-1190000000-ad73f6c34ed1c46cf423 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.33 55.0293 C2H3N2+ 1 55.0291 3.85 63.9949 CH3ClN+ 1 63.9949 1.39 65.0387 C5H5+ 1 65.0386 1.45 75.9949 C2H3ClN+ 1 75.9949 1.05 77.0385 C6H5+ 1 77.0386 -0.77 83.024 C3H3N2O+ 1 83.024 0.22 87.9948 C3H3ClN+ 2 87.9949 -0.78 92.0495 C6H6N+ 1 92.0495 -0.16 93.0573 C6H7N+ 1 93.0573 -0.17 94.0651 C6H8N+ 1 94.0651 -0.34 95.0491 C6H7O+ 1 95.0491 0.04 100.9901 C3H2ClN2+ 1 100.9901 -0.51 104.0495 C7H6N+ 1 104.0495 -0.07 105.0448 C6H5N2+ 1 105.0447 0.24 119.0007 C3H4ClN2O+ 1 119.0007 0.07 119.0602 C7H7N2+ 1 119.0604 -1.08 120.0444 C7H6NO+ 2 120.0444 -0.07 128.985 C4H2ClN2O+ 1 128.985 -0.03 130.065 C9H8N+ 1 130.0651 -0.77 131.0603 C8H7N2+ 1 131.0604 -0.41 132.0444 C8H6NO+ 2 132.0444 0.2 146.0115 C4H5ClN3O+ 1 146.0116 -0.25 149.0151 C9H6Cl+ 1 149.0153 -0.77 150.0104 C8H5ClN+ 1 150.0105 -0.4 159.0554 C9H7N2O+ 1 159.0553 0.83 177.0214 C9H6ClN2+ 1 177.0214 0.22 186.0662 C10H8N3O+ 1 186.0662 0.25 193.0291 C10H8ClNO+ 1 193.0289 0.85 195.0317 C9H8ClN2O+ 1 195.032 -1.3 205.0165 C10H6ClN2O+ 1 205.0163 0.91 222.0428 C10H9ClN3O+ 1 222.0429 -0.21 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 53.0388 314790.5 1 55.0293 387247.2 2 63.9949 283877.5 1 65.0387 1519289.6 9 75.9949 175884 1 77.0385 1262510.1 7 83.024 528394.5 3 87.9948 338344.3 2 92.0495 9526409 56 93.0573 352664.9 2 94.0651 3233465 19 95.0491 1895292.4 11 100.9901 455953.8 2 104.0495 15295549 90 105.0448 556994 3 119.0007 169887.1 1 119.0602 348275 2 120.0444 186304.1 1 128.985 2863790.2 16 130.065 245637.1 1 131.0603 186026.3 1 132.0444 275370.9 1 146.0115 1872191.6 11 149.0151 317255.3 1 150.0104 169178.9 1 159.0554 448257 2 177.0214 217636.4 1 186.0662 955867.8 5 193.0291 1394672.4 8 195.0317 250797.1 1 205.0165 513807.5 3 222.0428 168543760 999 //