ACCESSION: MSBNK-Athens_Univ-AU203708
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2037

CH$NAME: Chloridazone-methyl-desphenyl
CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone
CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₆ClN₃O
CH$EXACT_MASS: 159.0199395
CH$SMILES: ClC(=C(C=N1)N)C(=O)N1C
CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
CH$LINK: CAS 17254-80-7
CH$LINK: CHEBI 83480
CH$LINK: PUBCHEM CID:594330
CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 516658
CH$LINK: COMPTOX DTXSID80891453

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.766 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 206.0029
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-03di-0900000000-0d6ca0cfad0b369e56df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9982 C4H4ClNO+ 1 116.9976 4.99
  118.9952 C4H4[37]ClNO+ 1 118.9952 0.14
  124.051 C5H6N3O+ 1 124.0505 4.04
  130.0061 C5H5ClNO+ 1 130.0054 5.26
  131.0012 C4H4ClN2O+ 1 131.0007 3.94
  131.0137 C5H6ClNO+ 1 131.0132 3.22
  132.004 C5H5[37]ClNO+ 1 132.003 7.4
  133.0133 C5H6[37]ClNO+ 1 133.0108 18.85
  145.0044 C4H4ClN3O+ 1 145.0037 4.29
  160.0281 C5H7ClN3O+ 1 160.0272 5.52
  161.0301 C4[13]CH7ClN3O+ 1 161.0311 -6.59
  162.0249 C5H7[37]ClN3O+ 1 162.0248 0.65
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.9982 3044 16
  118.9952 1592 8
  124.051 1256 6
  130.0061 5104 28
  131.0012 1340 7
  131.0137 2588 14
  132.004 1976 10
  133.0133 1140 6
  145.0044 2476 13
  160.0281 181656 999
  161.0301 8252 45
  162.0249 48988 269
//