ACCESSION: MSBNK-Eawag-EA008851
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0fk9-3950000000-f61460b8d1623c5b54c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.49
  65.9985 C3NO- 1 65.9985 -0.56
  73.9803 C2HClN- 1 73.9803 -0.14
  74.9644 C2ClO- 1 74.9643 0.59
  100.9674 C3ClNO- 1 100.9674 -0.3
  100.9912 C3H2ClN2- 1 100.9912 0.2
  117.0459 C7H5N2- 1 117.0458 0.41
  126.9703 C4ClN2O- 1 126.9705 -0.9
  144.0565 C8H6N3- 1 144.0567 -1.39
  150.0116 C8H5ClN- 1 150.0116 -0.07
  177.0219 C9H6ClN2- 1 177.0225 -3.67
  184.0517 C10H6N3O- 1 184.0516 0.51
  193.0172 C9H6ClN2O- 1 193.0174 -0.85
  220.0284 C10H7ClN3O- 1 220.0283 0.58
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0145 47088.5 156
  65.9985 10448.4 34
  73.9803 111092.7 368
  74.9644 11931.2 39
  100.9674 72224.5 239
  100.9912 104079.2 345
  117.0459 27623.6 91
  126.9703 34469.6 114
  144.0565 53131.1 176
  150.0116 85156.7 282
  177.0219 9029.7 29
  184.0517 97947.4 324
  193.0172 18075.7 59
  220.0284 301215.3 999
//