ACCESSION: MSBNK-Athens_Univ-AU256606
RECORD_TITLE: Prochloraz; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.7 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.7 eV
AC$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 11.289 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$FOCUSED_ION: BASE_PEAK 388.1057
MS$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$SPLASH: splash10-05fr-9167000000-a554bcc94e7694ccabeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.049 C3H6N+ 1 56.0495 -8.69
  57.0567 C3H7N+ 1 57.0573 -10.67
  60.0438 C2H6NO+ 1 60.0444 -9.61
  70.0283 C3H4NO+ 2 70.0287 -6.59
  70.0647 C4H8N+ 1 70.0651 -5.65
  71.0315 C2[13]CH4NO+ 1 71.0326 -15.7
  71.0676 C3[13]CH8N+ 1 71.069 -20.14
  72.0437 C3H6NO+ 2 72.0444 -9.69
  85.0884 C5H11N+ 1 85.0886 -2.72
  86.0918 C4[13]CH11N+ 1 86.0925 -8.53
  88.0391 C3H6NO2+ 2 88.0393 -2.65
  98.0607 C2H11ClN2+ 3 98.0605 1.7
  113.0848 C3H14ClN2+ 2 113.084 7.39
  166.0042 C9N3O+ 5 166.0036 3.39
  167.0121 C9HN3O+ 5 167.0114 4.01
  173.9863 C10H3ClO+ 5 173.9867 -2.3
  174.9697 C5H3Cl2N3+ 4 174.9699 -1.01
  176.9673 C5H3Cl[37]ClN3+ 1 176.9675 -0.73
  194.9156 C4Cl3N3+ 2 194.9152 1.97
  196.9128 C4Cl2[37]ClN3+ 1 196.9128 -0.19
  196.9316 C4H2Cl3N3+ 2 196.9309 3.62
  198.928 C4H2Cl2[37]ClN3+ 1 198.9285 -2.39
  201.9813 C11H3ClO2+ 4 201.9816 -1.49
  202.986 C10[13]CH3ClO2+ 1 202.9855 2.53
  203.9783 C14HCl+ 3 203.9761 10.69
  209.0586 C12H7N3O+ 4 209.0584 1.06
  219.9916 C9H3ClN3O2+ 4 219.9908 3.3
  222.9473 C6H4Cl3N3+ 3 222.9465 3.66
  223.9512 C5[13]CH4Cl3N3+ 1 223.9504 3.28
  224.9444 C6H4Cl2[37]ClN3+ 1 224.9441 1.29
  225.9487 C6H5Cl3N2O+ 2 225.9462 11.06
  226.9411 C8HCl2N2O2+ 4 226.941 0.67
  237.958 C9H2Cl2N3O+ 3 237.9569 4.52
  239.955 C9H2Cl[37]ClN3O+ 1 239.9545 2.05
  239.9738 C9H4Cl2N3O+ 4 239.9726 5
  240.9765 C8[13]CH4Cl2N3O+ 1 240.9765 -0.17
  241.9711 C9H4Cl[37]ClN3O+ 1 241.9702 3.63
  243.9683 C8H4Cl2N3O2+ 3 243.9675 3.29
  244.0281 C12H7ClN3O+ 5 244.0272 3.44
  245.0359 C12H8ClN3O+ 5 245.035 3.53
  246.0254 C12H7[37]ClN3O+ 1 246.0248 2.28
  247.033 C12H8[37]ClN3O+ 1 247.0326 1.27
  265.9533 C9H7Cl3NO2+ 3 265.9537 -1.27
  266.9563 C8[13]CH7Cl3NO2+ 1 266.9576 -4.69
  267.9506 C9H7Cl2[37]ClNO2+ 1 267.9513 -2.66
  268.9538 C13HCl2N3+ 4 268.9542 -1.65
  269.9487 C14H2Cl2NO+ 2 269.9508 -7.76
  280.0055 C14H10Cl2O2+ 4 280.0052 0.9
  281.0086 C13[13]CH10Cl2O2+ 1 281.0091 -1.8
  282.0025 C14H10Cl[37]ClO2+ 1 282.0028 -1.03
  283.9644 C12H7Cl3N2+ 2 283.9669 -9.05
  285.9612 C12H7Cl2[37]ClN2+ 1 285.9645 -11.61
  308.0006 C12H13Cl3NO2+ 2 308.0006 -0.18
  309.0039 C11[13]CH13Cl3NO2+ 1 309.0045 -1.98
  309.9978 C12H13Cl2[37]ClNO2+ 1 309.9982 -1.38
  311.0007 C10H12Cl3N3O2+ 2 310.999 5.46
  311.995 C14H11Cl3N2+ 1 311.9982 -10.24
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.049 15324 45
  57.0567 5324 15
  60.0438 9776 29
  70.0283 333292 999
  70.0647 91668 274
  71.0315 9524 28
  71.0676 3552 10
  72.0437 1908 5
  85.0884 47416 142
  86.0918 2556 7
  88.0391 6076 18
  98.0607 2836 8
  113.0848 1736 5
  166.0042 2364 7
  167.0121 3112 9
  173.9863 3728 11
  174.9697 8100 24
  176.9673 3752 11
  194.9156 16620 49
  196.9128 14700 44
  196.9316 2784 8
  198.928 3816 11
  201.9813 13984 41
  202.986 2364 7
  203.9783 8056 24
  209.0586 2808 8
  219.9916 2120 6
  222.9473 31620 94
  223.9512 2876 8
  224.9444 29532 88
  225.9487 1728 5
  226.9411 1888 5
  237.958 6744 20
  239.955 5064 15
  239.9738 33132 99
  240.9765 2900 8
  241.9711 27920 83
  243.9683 1860 5
  244.0281 16164 48
  245.0359 8624 25
  246.0254 7536 22
  247.033 3832 11
  265.9533 58552 175
  266.9563 6568 19
  267.9506 55936 167
  268.9538 3340 10
  269.9487 3044 9
  280.0055 21164 63
  281.0086 3224 9
  282.0025 22008 65
  283.9644 10000 29
  285.9612 8964 26
  308.0006 201556 604
  309.0039 32816 98
  309.9978 175036 524
  311.0007 16316 48
  311.995 13928 41
//