ACCESSION: MSBNK-Athens_Univ-AU203704
RECORD_TITLE: Chloridazon-methyl-desphenyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2037

CH$NAME: Chloridazon-methyl-desphenyl
CH$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$SMILES: CN1N=CC(N)=C(Cl)C1=O
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 160.0263
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-01q9-0900000000-9129afb62a451d1076a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.9907 C4H3ClNO+ 1 115.9898 8.1
  116.997 C4H4ClNO+ 1 116.9976 -5.45
  117.9995 C3[13]CH4ClNO+ 1 118.0005 -8.47
  119.0012 C4H4[37]ClNO+ 1 119.0025 -10.92
  124.0488 C5H6N3O+ 1 124.0505 -14.18
  125.0571 C5H7N3O+ 1 125.0584 -10.23
  128.9841 C4H2ClN2O+ 1 128.985 -6.97
  130.0043 C5H5ClNO+ 1 130.0054 -8.32
  131.0096 C4[13]CH5ClNO+ 1 131.0084 9.16
  132.0017 C5H5[37]ClNO+ 1 132.0025 -6.06
  145.0024 C4H4ClN3O+ 1 145.0037 -9.51
  146.0062 C3[13]CH4ClN3O+ 1 146.0059 2.05
  147.0002 C4H4[37]ClN3O+ 1 147.0009 -4.76
  158.0109 C5H5ClN3O+ 1 158.0116 -4.41
  160.026 C5H7ClN3O+ 1 160.0272 -7.59
  161.029 C4[13]CH7ClN3O+ 1 161.0296 -3.73
  162.0283 C5H7[37]ClN3O+ 1 162.0296 -8.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.9907 536 27
  116.997 10292 525
  117.9995 632 32
  119.0012 3328 170
  124.0488 1576 80
  125.0571 528 26
  128.9841 740 37
  130.0043 19548 999
  131.0096 2316 118
  132.0017 7308 373
  145.0024 6892 352
  146.0062 1020 52
  147.0002 2044 104
  158.0109 468 23
  160.026 16424 839
  161.029 784 40
  162.0283 4684 239
//