MassBank Record: UF401801



 Chloridazon; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401801
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4018

CH$NAME: Chloridazon CH$NAME: 5-Amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8ClN3O CH$EXACT_MASS: 221.0356 CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 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: 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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 18.587 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-8fz0000000-9369055864dd047ab01b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.9948 C2H3ClN+ 1 75.9949 -1.3 77.0385 C6H5+ 1 77.0386 -1.08 83.0239 C3H3N2O+ 1 83.024 -0.63 87.9949 C3H3ClN+ 1 87.9949 0.12 92.0494 C6H6N+ 1 92.0495 -0.58 93.0573 C6H7N+ 1 93.0573 -0.32 94.0651 C6H8N+ 1 94.0651 -0.71 95.0491 C6H7O+ 1 95.0491 -0.07 100.9901 C3H2ClN2+ 1 100.9901 -0.25 101.9741 C3HClNO+ 1 101.9741 0.22 104.0494 C7H6N+ 1 104.0495 -0.58 105.0446 C6H5N2+ 1 105.0447 -0.79 116.0495 C8H6N+ 1 116.0495 -0.16 116.9974 C4H4ClNO+ 1 116.9976 -1.68 119.0007 C3H4ClN2O+ 1 119.0007 -0.01 119.0605 C7H7N2+ 1 119.0604 1.2 120.0443 C7H6NO+ 2 120.0444 -0.38 128.985 C4H2ClN2O+ 1 128.985 -0.39 130.0652 C9H8N+ 1 130.0651 0.74 131.0605 C8H7N2+ 1 131.0604 0.61 132.0444 C8H6NO+ 2 132.0444 0.4 142.053 C9H6N2+ 1 142.0525 2.9 146.0116 C4H5ClN3O+ 1 146.0116 -0.01 149.0152 C9H6Cl+ 1 149.0153 -0.23 150.0106 C8H5ClN+ 1 150.0105 0.87 158.0715 C9H8N3+ 1 158.0713 1.26 159.0554 C9H7N2O+ 1 159.0553 0.48 159.0679 C10H9NO+ 1 159.0679 0.46 160.0632 C9H8N2O+ 1 160.0631 0.26 177.0216 C9H6ClN2+ 1 177.0214 0.94 178.0054 C9H5ClNO+ 1 178.0054 0 186.0663 C10H8N3O+ 1 186.0662 0.59 187.0742 C10H9N3O+ 1 187.074 0.97 193.029 C10H8ClNO+ 1 193.0289 0.37 195.0321 C9H8ClN2O+ 1 195.032 0.8 205.0164 C10H6ClN2O+ 1 205.0163 0.35 222.0427 C10H9ClN3O+ 1 222.0429 -0.75 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 75.9948 4827 2 77.0385 93408.5 42 83.0239 8249.8 3 87.9949 12410 5 92.0494 266443.2 122 93.0573 10324.3 4 94.0651 105156.5 48 95.0491 6799.4 3 100.9901 11141.3 5 101.9741 5194.2 2 104.0494 476116.9 218 105.0446 24562.9 11 116.0495 2633.9 1 116.9974 2245 1 119.0007 7057.9 3 119.0605 11335.4 5 120.0443 3487.7 1 128.985 114884.3 52 130.0652 10055.2 4 131.0605 8218.1 3 132.0444 7453.8 3 142.053 3220.1 1 146.0116 78419.4 36 149.0152 8682 3 150.0106 8173.3 3 158.0715 3857.5 1 159.0554 18675 8 159.0679 3031.2 1 160.0632 3946.2 1 177.0216 8762 4 178.0054 5136.5 2 186.0663 45728.1 21 187.0742 2843.6 1 193.029 60257.4 27 195.0321 10410.3 4 205.0164 26027.4 11 222.0427 2173181.5 999 //