ACCESSION: MSBNK-Eawag-EA008854
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 220.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283
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$SPLASH: splash10-00di-4390000000-abafee618951126f8c1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.64
  65.9985 C3NO- 1 65.9985 -0.11
  73.9804 C2HClN- 1 73.9803 0.67
  74.9643 C2ClO- 1 74.9643 -0.08
  117.046 C7H5N2- 1 117.0458 1.35
  144.0573 C8H6N3- 1 144.0567 3.95
  150.0119 C8H5ClN- 1 150.0116 1.86
  184.0516 C10H6N3O- 1 184.0516 0.08
  220.0284 C10H7ClN3O- 1 220.0283 0.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0145 13515.2 56
  65.9985 10585.8 43
  73.9804 28718.1 119
  74.9643 55747.6 231
  117.046 29654.3 123
  144.0573 7373.8 30
  150.0119 38978.5 161
  184.0516 11701.7 48
  220.0284 240757.7 999
//