ACCESSION: MSBNK-Eawag-EA008804
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 45%; 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: 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 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$SPLASH: splash10-00di-0090000000-127bb5c0fd1add5f5177
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.51
  77.0384 C6H5+ 1 77.0386 -2.16
  92.0495 C6H6N+ 1 92.0495 0.48
  94.0652 C6H8N+ 1 94.0651 1.11
  100.9903 C3H2ClN2+ 1 100.9901 1.66
  104.0496 C7H6N+ 1 104.0495 0.91
  105.0446 C6H5N2+ 1 105.0447 -1.38
  128.985 C4H2ClN2O+ 1 128.985 -0.13
  146.0117 C4H5ClN3O+ 1 146.0116 0.78
  159.0554 C9H7N2O+ 1 159.0553 0.51
  159.0784 C9H9N3+ 1 159.0791 -4.33
  186.0663 C10H8N3O+ 1 186.0662 0.44
  193.0292 C10H8ClNO+ 1 193.0289 1.49
  195.0322 C9H8ClN2O+ 1 195.032 1.3
  205.0161 C10H6ClN2O+ 1 205.0163 -1.25
  222.0431 C10H9ClN3O+ 1 222.0429 1.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 7444 2
  77.0384 31187.2 9
  92.0495 75685.6 22
  94.0652 45544.6 13
  100.9903 3529.9 1
  104.0496 199790.6 59
  105.0446 5717 1
  128.985 36852.2 10
  146.0117 22825.8 6
  159.0554 3949 1
  159.0784 3880.1 1
  186.0663 33251.9 9
  193.0292 18765.4 5
  195.0322 5989.4 1
  205.0161 10399 3
  222.0431 3375664.2 999
//