ACCESSION: MSBNK-Athens_Univ-AU231705
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2317

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.309 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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-624bd89a13330a6e16a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.038 C9H5+ 1 113.0386 -5.22
  114.0326 C8H4N+ 1 114.0338 -10.59
  114.0465 C9H6+ 1 114.0464 1.2
  115.0407 C8H5N+ 1 115.0417 -8.59
  115.0541 C9H7+ 1 115.0542 -1.35
  116.0477 C8H6N+ 1 116.0495 -15.11
  116.9965 C4H4ClNO+ 1 116.9976 -9.29
  117.0557 C8H7N+ 1 117.0573 -13.36
  118.9958 C4H4[37]ClNO+ 1 118.9952 4.82
  119.0596 C7H7N2+ 1 119.0604 -6.1
  122.9988 C7H4Cl+ 1 122.9996 -6.82
  124.0021 C6[13]CH4Cl+ 1 124.0035 -11.71
  124.996 C7H4[37]Cl+ 1 124.9972 -9.46
  125.0133 C8HN2+ 2 125.0134 -1.09
  128.0492 C9H6N+ 1 128.0495 -1.95
  128.9837 C4H2ClN2O+ 1 128.985 -9.91
  129.0429 C8H5N2+ 1 129.0447 -14.42
  129.0554 C9H7N+ 1 129.0573 -14.54
  130.0643 C9H8N+ 1 130.0651 -6.29
  130.9808 C4H2[37]ClN2O+ 1 130.9826 -14.04
  131.0596 C8H7N2+ 1 131.0604 -5.58
  132.0433 C8H6NO+ 2 132.0444 -8.37
  132.0657 C8H8N2+ 1 132.0682 -18.71
  133.0502 C8H7NO+ 1 133.0522 -15.46
  140.0258 C10H4O+ 3 140.0257 0.98
  140.0486 C10H6N+ 1 140.0495 -6.21
  141.0557 C10H7N+ 1 141.0573 -11.5
  142.0511 C9H6N2+ 1 142.0525 -10
  143.0344 C9H5NO+ 2 143.0366 -14.82
  143.0614 C9H7N2+ 1 143.0604 7.18
  146.0104 C4H5ClN3O+ 1 146.0116 -7.86
  147.014 C3[13]CH5ClN3O+ 1 147.0155 -10.08
  148.0072 C4H5[37]ClN3O+ 1 148.0092 -13.06
  149.0136 C9H6Cl+ 2 149.0153 -11.13
  150.0091 C8H5ClN+ 2 150.0105 -9.69
  151.0112 C9H6[37]Cl+ 1 151.0129 -11.03
  152.0067 C8H5[37]ClN+ 1 152.0081 -9.18
  156.0448 C7H9ClN2+ 2 156.0449 -0.64
  157.0607 C9H7N3+ 1 157.0634 -17.61
  158.058 C10H8NO+ 1 158.06 -12.63
  158.0698 C9H8N3+ 1 158.0713 -9.25
  159.0538 C9H7N2O+ 1 159.0553 -9.31
  160.0611 C9H8N2O+ 1 160.0631 -12.86
  164.024 C10H2N3+ 2 164.0243 -1.98
  166.0218 C9H7ClO+ 1 166.018 22.63
  186.0677 C10H8N3O+ 1 186.0662 8.04
  193.0279 C10H8ClNO+ 1 193.0289 -5.26
  195.0278 C10H8[37]ClNO+ 1 195.0265 6.52
  222.0415 C10H9ClN3O+ 1 222.0429 -6.28
  224.0395 C10H9[37]ClN3O+ 1 224.0405 -4.25
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  113.038 616 32
  114.0326 1136 59
  114.0465 752 39
  115.0407 504 26
  115.0541 648 33
  116.0477 544 28
  116.9965 2540 132
  117.0557 584 30
  118.9958 600 31
  119.0596 808 42
  122.9988 4840 252
  124.0021 388 20
  124.996 1540 80
  125.0133 1104 57
  128.0492 768 40
  128.9837 4012 209
  129.0429 564 29
  129.0554 796 41
  130.0643 8588 448
  130.9808 1720 89
  131.0596 3808 198
  132.0433 1956 102
  132.0657 1192 62
  133.0502 896 46
  140.0258 364 19
  140.0486 4816 251
  141.0557 3660 191
  142.0511 2272 118
  143.0344 436 22
  143.0614 588 30
  146.0104 19132 999
  147.014 1156 60
  148.0072 7232 377
  149.0136 4556 237
  150.0091 6244 326
  151.0112 1672 87
  152.0067 1740 90
  156.0448 556 29
  157.0607 400 20
  158.058 1080 56
  158.0698 616 32
  159.0538 1676 87
  160.0611 488 25
  164.024 592 30
  166.0218 452 23
  186.0677 820 42
  193.0279 992 51
  195.0278 408 21
  222.0415 912 47
  224.0395 304 15
//