ACCESSION: MSBNK-Athens_Univ-AU330003
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$FOCUSED_ION: BASE_PEAK 222.0424
MS$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$SPLASH: splash10-00di-0590000000-ac505517bf0ba9556900
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0592 C7H7N2+ 1 119.0604 -10.26
  120.0441 C7H6NO+ 2 120.0444 -2.22
  128.9841 C4H2ClN2O+ 1 12.985 -7.06
  130.0639 C9H8N+ 1 130.0651 -9.63
  131.0601 C8H7N2+ 1 131.0604 -1.99
  132.0433 C8H6NO+ 2 132.0444 -8.6
  132.0665 C8H8N2+ 1 132.0682 -12.88
  135.044 C6H5N3O+ 1 135.0427 9.48
  140.0248 C8H2N3+ 3 140.0243 3.35
  141.0432 C9H5N2+ 1 141.0447 -10.47
  142.0509 C9H6N2+ 1 142.0525 -11.74
  143.0594 C9H7N2+ 1 143.0604 -6.73
  144.0555 C8H6N3+ 2 144.0556 -0.54
  146.0104 C4H5ClN3O+ 1 146.0116 -8.03
  148.0078 C9H5Cl+ 2 148.0074 2.66
  149.0139 C10HN2+ 2 149.0134 3.42
  150.0093 C9N3+ 2 150.0087 4.3
  151.0118 C4HN5O2+ 2 151.0125 -4.25
  152.0063 C2H5ClN4O2+ 1 152.0096 -21.53
  158.0589 C10H8NO+ 1 158.06 -7.1
  158.0685 C9H8N3+ 1 158.0713 -17.51
  159.0535 C9H7N2O+ 1 159.0553 -10.95
  159.0753 C4H9N5O2+ 1 159.0751 1.7
  160.0608 C9H8N2O+ 1 160.0631 -14.31
  169.0379 C10H5N2O+ 2 169.0396 -10.45
  177.0197 C9H6ClN2+ 1 177.0214 -9.34
  178.003 C10N3O+ 2 178.0036 -3.21
  180.0005 C9H5ClO2+ 1 179.9973 18.06
  186.0657 C10H8N3O+ 1 186.0662 -2.46
  193.028 C10H8ClNO+ 1 193.0289 -4.6
  194.032 C9[13]CH8ClNO+ 1 194.0321 -0.52
  195.0261 C10H8[37]ClNO+ 1 195.0262 -0.51
  197.0298 C9H3N5O+ 1 197.0332 -17.07
  205.0152 C10H6ClN2O+ 1 205.0163 -5.52
  207.0111 C10H6[37]ClN2O+ 1 207.0136 -12.08
  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
  225.0422 C9[13]CH9[37]ClN3O+ 1 225.0428 -2.67
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  119.0592 1400 13
  120.0441 840 7
  128.9841 15920 150
  130.0639 4392 41
  131.0601 2564 24
  132.0433 3392 32
  132.0665 880 8
  135.044 672 6
  140.0248 644 6
  141.0432 696 6
  142.0509 1292 12
  143.0594 700 6
  144.0555 528 4
  146.0104 18320 173
  148.0078 5988 56
  149.0139 2724 25
  150.0093 3828 36
  151.0118 1400 13
  152.0063 1008 9
  158.0589 1108 10
  158.0685 1412 13
  159.0535 3552 33
  159.0753 1032 9
  160.0608 1288 12
  169.0379 820 7
  177.0197 1576 14
  178.003 848 8
  180.0005 548 5
  186.0657 6004 56
  193.028 10732 101
  194.032 1008 9
  195.0261 3376 31
  197.0298 732 6
  205.0152 2520 23
  207.0111 804 7
  222.0424 105560 999
  223.0452 12828 121
  224.0395 30712 290
  225.0422 2120 20
//