MassBank Record: EA008805



 Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008805
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; 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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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 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$SPLASH: splash10-00di-4690000000-8b3fa83e5febe7f2f822 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.029 C2H3N2+ 1 55.0291 -0.81 63.995 CH3ClN+ 1 63.9949 2.92 65.0386 C5H5+ 1 65.0386 -0.25 67.0291 C3H3N2+ 1 67.0291 0.38 75.995 C2H3ClN+ 1 75.9949 1.54 77.0386 C6H5+ 1 77.0386 0.56 83.0239 C3H3N2O+ 1 83.024 -1.19 87.9948 C3H3ClN+ 2 87.9949 -1.06 92.0495 C6H6N+ 1 92.0495 0.48 93.0574 C6H7N+ 1 93.0573 1.5 94.0652 C6H8N+ 1 94.0651 0.36 95.0492 C6H7O+ 1 95.0491 0.41 100.9902 C3H2ClN2+ 1 100.9901 0.57 101.9742 C3HClNO+ 1 101.9741 0.41 104.0495 C7H6N+ 1 104.0495 0.62 105.0448 C6H5N2+ 1 105.0447 0.72 116.9977 C4H4ClNO+ 1 116.9976 0.66 119.0602 C7H7N2+ 1 119.0604 -1.38 128.985 C4H2ClN2O+ 1 128.985 -0.13 130.0649 C9H8N+ 1 130.0651 -1.97 131.0605 C8H7N2+ 1 131.0604 0.57 132.0444 C8H6NO+ 2 132.0444 0 140.0261 C7H7ClN+ 2 140.0262 -0.67 142.0526 C9H6N2+ 1 142.0525 0.14 146.0116 C4H5ClN3O+ 1 146.0116 0.44 149.0152 C9H6Cl+ 1 149.0153 -0.36 150.0108 C8H5ClN+ 1 150.0105 2.18 159.0556 C9H7N2O+ 1 159.0553 1.83 159.0791 C9H9N3+ 1 159.0791 0.07 160.0627 C9H8N2O+ 1 160.0631 -2.78 177.0211 C9H6ClN2+ 1 177.0214 -1.88 178.0057 C9H5ClNO+ 1 178.0054 1.75 186.0662 C10H8N3O+ 1 186.0662 0.06 193.0289 C10H8ClNO+ 1 193.0289 0.09 195.0324 C9H8ClN2O+ 1 195.032 2.32 205.0165 C10H6ClN2O+ 1 205.0163 0.99 222.0428 C10H9ClN3O+ 1 222.0429 -0.12 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 55.029 17965.9 12 63.995 6788.7 4 65.0386 43021.7 30 67.0291 4999.4 3 75.995 7144.5 5 77.0386 116870.1 82 83.0239 8303.8 5 87.9948 13507.5 9 92.0495 338091.8 238 93.0574 16020 11 94.0652 118557.1 83 95.0492 13436.8 9 100.9902 23340 16 101.9742 6730.3 4 104.0495 472996.9 333 105.0448 27747.7 19 116.9977 5100.1 3 119.0602 11011.2 7 128.985 139242.5 98 130.0649 12870.3 9 131.0605 9532.3 6 132.0444 10753.6 7 140.0261 3620 2 142.0526 3268 2 146.0116 99200.6 69 149.0152 10230.4 7 150.0108 9382.7 6 159.0556 18111.4 12 159.0791 3249.2 2 160.0627 3858.3 2 177.0211 7597.3 5 178.0057 6676 4 186.0662 41568.1 29 193.0289 66151.5 46 195.0324 13141.4 9 205.0165 23735.3 16 222.0428 1417472.6 999 //