ACCESSION: MSBNK-Athens_Univ-AU330004
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
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 3300

CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈ClN₃O
CH$EXACT_MASS: 221.0355896
CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
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$LINK: CHEBI 81838
CH$LINK: KEGG C18570
CH$LINK: PUBCHEM CID:15546
CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14790
CH$LINK: COMPTOX DTXSID3034872

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 5.3 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$FOCUSED_ION: BASE_PEAK 222.0425
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
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$SPLASH: splash10-007k-0910000000-17972f92069db68a871e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.034 C8H4N+ 1 114.0338 1.36
  116.9971 C4H4ClNO+ 1 116.9976 -3.98
  117.0574 C8H7N+ 1 117.0573 0.49
  119.0611 C7H7N2+ 1 119.0604 6.46
  122.9997 C7H4Cl+ 1 122.9996 0.89
  124.9971 CH4ClN3O2+ 1 124.9987 -12.59
  125.0131 C8HN2+ 2 125.0134 -2.53
  128.9843 C4H2ClN2O+ 1 128.985 -5.48
  129.0566 C9H7N+ 1 129.0573 -5.05
  130.064 C9H8N+ 1 130.0651 -8.81
  131.0597 C8H7N2+ 1 131.0604 -5.3
  132.0442 C8H6NO+ 2 132.0444 -1.74
  132.0665 C8H8N2+ 1 132.0682 -12.86
  133.0512 C8H7NO+ 1 133.0522 -7.79
  140.0246 C8H2N3+ 3 140.0243 2.12
  140.0487 C10H6N+ 1 140.0495 -5.53
  141.0445 C9H5N2+ 1 141.0447 -1.43
  142.0522 C9H6N2+ 1 142.0525 -2.23
  143.0365 C9H5NO+ 2 143.0366 -0.47
  143.0613 C9H7N2+ 1 143.0604 6.54
  146.011 C4H5ClN3O+ 1 146.0116 -4.07
  149.0144 C9H6Cl+ 2 149.0153 -5.95
  150.0099 C8H5ClN+ 2 150.0105 -4.11
  151.0132 C9HN3+ 1 151.0165 -22.14
  152.0071 C2H5ClN4O2+ 1 152.0096 -16.35
  158.06 C10H8NO+ 1 158.06 -0.22
  159.055 C9H7N2O+ 1 159.0553 -1.54
  159.0756 C9H9N3+ 1 159.0791 -22.1
  160.062 C9H8N2O+ 1 160.0631 -7.17
  164.0247 C10H2N3+ 2 164.0243 2.58
  169.0427 C7H8ClN3+ 2 169.0401 15.34
  177.0174 C9H6ClN2+ 1 177.0214 -22.79
  178.0029 C10N3O+ 2 178.0036 -3.88
  186.0653 C10H8N3O+ 1 186.0662 -4.64
  193.0278 C10H8ClNO+ 1 193.0289 -5.49
  194.0335 C9[13]CH8ClNO+ 1 194.0321 7.22
  195.0249 C10H8[37]ClNO+ 1 195.0262 -6.67
  222.0424 C10H9ClN3O+ 1 222.0429 -2.32
  223.0452 C9[13]CH9ClN3O+ 1 223.0457 -2.24
  224.0395 C10H9[37]ClN3O+ 1 224.0401 -2.68
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  114.034 488 39
  116.9971 644 52
  117.0574 336 27
  119.0611 648 52
  122.9997 1236 100
  124.9971 336 27
  125.0131 320 26
  128.9843 6000 489
  129.0566 452 36
  130.064 4624 377
  131.0597 1876 153
  132.0442 1812 147
  132.0665 796 64
  133.0512 492 40
  140.0246 324 26
  140.0487 324 26
  141.0445 524 42
  142.0522 1316 107
  143.0365 320 26
  143.0613 560 45
  146.011 12244 999
  149.0144 1568 127
  150.0099 2944 240
  151.0132 544 44
  152.0071 996 81
  158.06 560 45
  159.055 912 74
  159.0756 480 39
  160.062 672 54
  164.0247 348 28
  169.0427 340 27
  177.0174 376 30
  178.0029 372 30
  186.0653 792 64
  193.0278 3308 269
  194.0335 328 26
  195.0249 776 63
  222.0424 6376 520
  223.0452 872 71
  224.0395 1752 142
//