ACCESSION: MSBNK-Athens_Univ-AU256605
RECORD_TITLE: Prochloraz; 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 2566

CH$NAME: Prochloraz
CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆Cl₃N₃O₂
CH$EXACT_MASS: 375.0308098
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
CH$LINK: CAS 7789-20-0
CH$LINK: CHEBI 8434
CH$LINK: KEGG C11182
CH$LINK: PUBCHEM CID:73665
CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66316
CH$LINK: COMPTOX DTXSID4024270

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 11.304 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$FOCUSED_ION: BASE_PEAK 376.0383
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
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$SPLASH: splash10-0295-0900000000-1017cc60b2df96f94e39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9988 C7H4Cl+ 2 122.9996 -6.4
  124.0058 C8N2+ 4 124.0056 1.59
  124.9965 C7H4[37]Cl+ 1 124.9972 -5.57
  125.0146 C7H6Cl+ 3 125.0153 -5.34
  127.0115 C7H6[37]Cl+ 1 127.0129 -10.89
  132.9594 C5H3Cl2+ 2 132.9606 -9.24
  133.965 C4[13]CH3Cl2+ 1 133.9645 3.11
  134.9566 C5H3Cl[37]Cl+ 1 134.9582 -12.41
  138.0094 CH10Cl2NO2+ 5 138.0083 8.25
  139.017 CH11Cl2NO2+ 5 139.0161 5.94
  140.0064 CH10Cl[37]ClNO2+ 1 140.0059 3.78
  141.0114 CH11Cl[37]ClNO2+ 1 141.0137 -16.84
  142.9427 Cl3H6O2+ 3 142.9428 -0.56
  142.9849 C4H2ClN3O+ 1 142.9881 -22.29
  146.9752 Cl3H10O2+ 4 146.9741 7.58
  148.9713 H10Cl2[37]ClO2+ 1 148.9717 -2.51
  150.9934 C6H2ClN3+ 4 150.9932 1.76
  152.0008 C6H3ClN3+ 5 152.001 -1.51
  153.0089 C6H4ClN3+ 5 153.0088 0.34
  158.9749 C8ClN2+ 4 158.9745 2.55
  159.9825 C8HClN2+ 4 159.9823 1.65
  160.9545 C4HCl2N3+ 3 160.9542 1.75
  160.9713 C8[37]ClN2+ 1 160.9721 -4.53
  161.9618 C6H4Cl2O+ 3 161.9634 -9.92
  161.9793 C8H[37]ClN2+ 1 161.9799 -3.39
  162.9509 C4HCl[37]ClN3+ 1 162.9518 -5.28
  162.9647 C5[13]CH4Cl2O+ 1 162.9673 -15.58
  163.9589 C6H4Cl[37]ClO+ 1 163.961 -12.63
  164.9629 C3H8Cl3O+ 4 164.9635 -3.84
  166.0041 C8H5ClNO+ 5 166.0054 -7.81
  166.9206 C5H2Cl3+ 2 166.9217 -6.06
  167.0118 C8H6ClNO+ 5 167.0132 -8.52
  167.9238 C4[13]CH2Cl3+ 1 167.9256 -10.22
  168.0005 C8H5[37]ClNO+ 1 168.003 -14.88
  168.0184 C7[13]CH6ClNO+ 1 168.0171 7.27
  168.9172 C5H2Cl2[37]Cl+ 1 168.9193 -12.38
  169.0096 C8H6[37]ClNO+ 1 169.0108 -7.61
  169.9197 C3HCl3N2+ 1 169.92 -1.37
  169.9675 C3H4Cl2N2O2+ 4 169.9644 18.24
  170.9147 C2Cl3N3+ 2 170.9152 -2.88
  171.9627 C3H4Cl[37]ClN2O2+ 1 171.962 4.1
  172.965 Cl3H8N2O2+ 4 172.9646 2.53
  173.9857 C2H6Cl2N3O2+ 5 173.9832 14.52
  174.9699 C8ClN2O+ 4 174.9694 2.8
  175.9819 C2H6Cl[37]ClN3O2+ 1 175.9808 6.58
  176.9661 C8[37]ClN2O+ 1 176.967 -4.78
  178.9196 CH2Cl3N2O2+ 2 178.9176 11.11
  178.9639 C7ClN2O2+ 5 178.9643 -1.89
  179.9281 C6H3Cl3+ 2 179.9295 -7.94
  180.0205 C9H7ClNO+ 6 180.0211 -3.12
  180.9154 CH2Cl2[37]ClN2O2+ 1 180.9152 0.74
  180.9323 C5[13]CH3Cl3+ 1 180.9334 -5.87
  180.9644 C6ClN3O2+ 2 180.9674 -16.09
  181.0294 C6H11Cl2N2+ 6 181.0294 0.37
  181.9251 C6H3Cl2[37]Cl+ 1 181.9271 -11.15
  182.017 C9H7[37]ClNO+ 1 182.0187 -9.09
  185.9637 C5H7Cl3N+ 4 185.9639 -0.68
  186.9702 Cl3H8N3O2+ 5 186.9677 13.48
  187.9779 C9HClN2O+ 5 187.9772 3.65
  188.9637 H8Cl2[37]ClN3O2+ 1 188.9653 -8.11
  188.9814 C8[13]CHClN2O+ 1 188.9811 1.86
  189.975 C9H[37]ClN2O+ 1 189.9748 1.03
  192.9347 C2H4Cl3N2O2+ 2 192.9333 7.28
  194.9157 C4Cl3N3+ 2 194.9152 2.2
  194.951 C8HCl2N2+ 3 194.9511 -0.7
  195.92 C3[13]CCl3N3+ 1 195.9191 4.54
  196.9126 C4Cl2[37]ClN3+ 1 196.9128 -1.08
  196.9306 C6H4Cl3O+ 2 196.9322 -8.34
  196.9494 C8HCl[37]ClN2+ 1 196.9487 3.21
  197.9174 C4HCl3N2O+ 1 197.9149 12.48
  197.9343 C5[13]CH4Cl3O+ 1 197.9361 -9.28
  198.9277 C6H4Cl2[37]ClO+ 1 198.9298 -10.56
  199.9291 C7Cl2NO2+ 2 199.9301 -4.97
  201.9816 C8H6Cl2NO+ 4 201.9821 -2.67
  202.988 C8H7Cl2NO+ 4 202.9899 -9.65
  203.9786 C8H6Cl[37]ClNO+ 1 203.9797 -5.22
  204.9369 C8H4Cl3+ 2 204.9373 -2.08
  204.9861 C8H7Cl[37]ClNO+ 1 204.9875 -6.96
  206.9275 C6H2Cl3N2+ 1 206.9278 -1.67
  208.923 C6H2Cl2[37]ClN2+ 1 208.9254 -11.48
  209.0588 C12H7N3O+ 4 209.0584 2.16
  215.9972 C10H3ClN3O+ 5 215.9959 5.78
  217.9925 C10H3[37]ClN3O+ 1 217.9935 -4.65
  222.9472 C9HCl2N2O+ 3 222.946 5.24
  223.9477 C8[13]CHCl2N2O+ 1 223.9499 -9.82
  224.9436 C9HCl[37]ClN2O+ 1 224.9436 -0.29
  225.0427 C10H10ClN2O2+ 4 225.0425 0.68
  283.0289 C14H13Cl2O2+ 4 283.0287 0.84
  285.0492 C14H15Cl2O2+ 4 285.0444 16.85
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  122.9988 1764 64
  124.0058 500 18
  124.9965 444 16
  125.0146 2160 78
  127.0115 548 20
  132.9594 6780 247
  133.965 568 20
  134.9566 3396 124
  138.0094 1420 51
  139.017 588 21
  140.0064 556 20
  141.0114 632 23
  142.9427 908 33
  142.9849 360 13
  146.9752 640 23
  148.9713 356 13
  150.9934 720 26
  152.0008 1480 54
  153.0089 864 31
  158.9749 9872 360
  159.9825 4372 159
  160.9545 5144 188
  160.9713 3940 144
  161.9618 15884 580
  161.9793 1968 71
  162.9509 2652 96
  162.9647 1556 56
  163.9589 7612 278
  164.9629 568 20
  166.0041 1352 49
  166.9206 22212 812
  167.0118 3220 117
  167.9238 1660 60
  168.0005 368 13
  168.0184 352 12
  168.9172 17600 643
  169.0096 1004 36
  169.9197 836 30
  169.9675 976 35
  170.9147 476 17
  171.9627 352 12
  172.965 668 24
  173.9857 2656 97
  174.9699 4416 161
  175.9819 1672 61
  176.9661 1620 59
  178.9196 604 22
  178.9639 728 26
  179.9281 8288 303
  180.0205 1016 37
  180.9154 524 19
  180.9323 480 17
  180.9644 336 12
  181.0294 1012 37
  181.9251 5772 211
  182.017 360 13
  185.9637 512 18
  186.9702 1928 70
  187.9779 5788 211
  188.9637 1112 40
  188.9814 576 21
  189.975 2944 107
  192.9347 1148 41
  194.9157 27320 999
  194.951 2124 77
  195.92 1948 71
  196.9126 21972 803
  196.9306 11112 406
  196.9494 1388 50
  197.9174 1128 41
  197.9343 872 31
  198.9277 10156 371
  199.9291 412 15
  201.9816 1024 37
  202.988 604 22
  203.9786 604 22
  204.9369 968 35
  204.9861 452 16
  206.9275 2088 76
  208.923 1504 54
  209.0588 428 15
  215.9972 1396 51
  217.9925 452 16
  222.9472 4640 169
  223.9477 736 26
  224.9436 4588 167
  225.0427 680 24
  283.0289 580 21
  285.0492 476 17
//