ACCESSION: MSBNK-Eawag-EA008810
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 45%; 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: C₁₀H₈ClN₃O
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$LINK: CHEMSPIDER 14790
CH$LINK: COMPTOX DTXSID3034872

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0090000000-6ee555b34092d9c003c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  77.0385 C6H5+ 1 77.0386 -0.47
  92.0495 C6H6N+ 1 92.0495 0.7
  94.0652 C6H8N+ 1 94.0651 0.68
  104.0495 C7H6N+ 1 104.0495 0.52
  105.0445 C6H5N2+ 1 105.0447 -2.23
  119.0602 C7H7N2+ 1 119.0604 -1.47
  128.9852 C4H2ClN2O+ 1 128.985 1.19
  146.0116 C4H5ClN3O+ 1 146.0116 0.3
  159.0551 C9H7N2O+ 1 159.0553 -1.19
  186.0663 C10H8N3O+ 1 186.0662 0.65
  193.0286 C10H8ClNO+ 1 193.0289 -1.62
  195.0317 C9H8ClN2O+ 1 195.032 -1.22
  205.0164 C10H6ClN2O+ 1 205.0163 0.31
  222.0431 C10H9ClN3O+ 1 222.0429 1.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0386 2561.2 1
  77.0385 13774.7 7
  92.0495 40573.2 22
  94.0652 18140 9
  104.0495 109005 59
  105.0445 4003.9 2
  119.0602 2444.7 1
  128.9852 15683.8 8
  146.0116 11615.9 6
  159.0551 3740.3 2
  186.0663 12983.8 7
  193.0286 8148.2 4
  195.0317 3142.7 1
  205.0164 7387.9 4
  222.0431 1834333.3 999
//