ACCESSION: MSBNK-Athens_Univ-AU203709
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 206.0024
MS$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$SPLASH: splash10-03di-0900000000-09c8eebe359288acffd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.9922 C4H3ClNO+ 1 115.9898 21.19
  116.9981 C4H4ClNO+ 1 116.9976 3.99
  118.9954 C4H4[37]ClNO+ 1 118.9952 1.51
  124.051 C5H6N3O+ 1 124.0505 4.01
  125.0584 C5H7N3O+ 1 125.0584 0.11
  128.9853 C4H2ClN2O+ 1 128.985 1.97
  130.0057 C5H5ClNO+ 1 130.0054 2.12
  131.0024 C4H4ClN2O+ 1 131.0007 13.38
  131.0127 C5H6ClNO+ 1 131.0132 -4.47
  132.0032 C5H5[37]ClNO+ 1 132.003 1.52
  133.012 C5H6[37]ClNO+ 1 133.0108 8.51
  145.0041 C4H4ClN3O+ 1 145.0037 2.15
  146.0093 C4H5ClN3O+ 1 146.0116 -15.38
  147.0008 C4H4[37]ClN3O+ 1 147.0013 -3.52
  158.0128 C5H5ClN3O+ 1 158.0116 7.99
  160.0274 C5H7ClN3O+ 1 160.0272 1.23
  161.0317 C4[13]CH7ClN3O+ 1 161.0311 3.5
  162.0248 C5H7[37]ClN3O+ 1 162.0248 -0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  115.9922 544 16
  116.9981 4284 133
  118.9954 2188 68
  124.051 1232 38
  125.0584 416 12
  128.9853 612 19
  130.0057 8224 256
  131.0024 892 27
  131.0127 2716 84
  132.0032 2564 80
  133.012 724 22
  145.0041 4328 135
  146.0093 316 9
  147.0008 1120 34
  158.0128 600 18
  160.0274 31988 999
  161.0317 1372 42
  162.0248 10292 321
//