MassBank Record: EA008811



 Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008811
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-00di-3590000000-c1811c59393043fa091d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -2.2 55.0291 C2H3N2+ 1 55.0291 -0.26 63.9948 CH3ClN+ 1 63.9949 -0.05 65.0386 C5H5+ 1 65.0386 -0.1 75.9949 C2H3ClN+ 1 75.9949 0.35 77.0386 C6H5+ 1 77.0386 0.3 83.0237 C3H3N2O+ 1 83.024 -3.12 87.9949 C3H3ClN+ 1 87.9949 0.53 92.0495 C6H6N+ 1 92.0495 0.37 93.0572 C6H7N+ 1 93.0573 -0.65 94.0652 C6H8N+ 1 94.0651 0.47 95.0492 C6H7O+ 1 95.0491 0.51 100.9901 C3H2ClN2+ 1 100.9901 0.47 101.974 C3HClNO+ 1 101.9741 -0.96 104.0495 C7H6N+ 1 104.0495 0.43 105.0447 C6H5N2+ 1 105.0447 0.05 117.0573 C8H7N+ 1 117.0573 0.42 119.0007 C3H4ClN2O+ 1 119.0007 0.61 119.0604 C7H7N2+ 1 119.0604 -0.04 128.985 C4H2ClN2O+ 1 128.985 0.1 130.0651 C9H8N+ 1 130.0651 0.11 131.0605 C8H7N2+ 1 131.0604 0.8 132.0444 C8H6NO+ 2 132.0444 0.3 146.0116 C4H5ClN3O+ 1 146.0116 0.44 149.0151 C9H6Cl+ 1 149.0153 -0.9 150.0108 C8H5ClN+ 1 150.0105 1.91 158.0603 C10H8NO+ 1 158.06 1.45 159.0555 C9H7N2O+ 1 159.0553 1.45 159.0787 C9H9N3+ 1 159.0791 -2.25 177.0215 C9H6ClN2+ 1 177.0214 0.66 186.0661 C10H8N3O+ 1 186.0662 -0.21 193.0289 C10H8ClNO+ 1 193.0289 -0.02 195.0321 C9H8ClN2O+ 1 195.032 0.78 205.0165 C10H6ClN2O+ 1 205.0163 1.14 222.043 C10H9ClN3O+ 1 222.0429 0.69 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 53.0385 3094.9 3 55.0291 7221.9 9 63.9948 5085.5 6 65.0386 20349.8 26 75.9949 2947.6 3 77.0386 56637.5 72 83.0237 3237.4 4 87.9949 9709.1 12 92.0495 169345.3 216 93.0572 4024 5 94.0652 58221.8 74 95.0492 6253.6 8 100.9901 12508 16 101.974 3910.5 5 104.0495 251815.1 322 105.0447 16055.3 20 117.0573 1898.2 2 119.0007 2388.4 3 119.0604 7773.1 9 128.985 63219.9 80 130.0651 6132 7 131.0605 4571.8 5 132.0444 4570.3 5 146.0116 44068.5 56 149.0151 5746.4 7 150.0108 4601.3 5 158.0603 2736.3 3 159.0555 11043 14 159.0787 2845.9 3 177.0215 5147.3 6 186.0661 23116.8 29 193.0289 37184.6 47 195.0321 4207.4 5 205.0165 8021.4 10 222.043 780578.6 999 //