ACCESSION: MSBNK-CASMI_2016-SM838902
RECORD_TITLE: Prochloraz; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8389

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$EXACT_MASS: 375.03081
CH$SMILES: CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.903 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.141
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ab9-6129000000-04a16f54678b2eb848a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.66
  57.0575 C3H7N+ 1 57.0573 3.13
  59.0493 C3H7O+ 1 59.0491 2.76
  60.0445 C2H6NO+ 1 60.0444 2.47
  70.0288 C3H4NO+ 1 70.0287 1.28
  70.0652 C4H8N+ 1 70.0651 1.16
  72.0445 C3H6NO+ 1 72.0444 1.09
  74.0601 C3H8NO+ 1 74.06 0.52
  84.0807 C5H10N+ 1 84.0808 -0.78
  85.0886 C5H11N+ 1 85.0886 0.34
  98.06 C5H8NO+ 2 98.06 0.06
  106.0419 C4H9ClN+ 1 106.0418 0.64
  113.0836 C6H11NO+ 2 113.0835 0.59
  138.0108 C7H5ClN+ 1 138.0105 2.13
  158.9762 C7H5Cl2+ 1 158.9763 -0.24
  159.9843 C7H6Cl2+ 1 159.9841 0.93
  160.9554 C6H3Cl2O+ 2 160.9555 -1
  161.9637 C3H7Cl3N+ 2 161.9639 -1.24
  166.0055 C8H5ClNO+ 3 166.0054 0.23
  166.9218 C5H2Cl3+ 1 166.9217 0.89
  167.0133 C8H6ClNO+ 3 167.0132 0.16
  173.9873 C7H6Cl2N+ 2 173.9872 0.72
  174.9713 C7H5Cl2O+ 2 174.9712 0.33
  179.9297 C6H3Cl3+ 1 179.9295 1.08
  180.0209 C9H7ClNO+ 3 180.0211 -0.96
  186.9711 C8H5Cl2O+ 2 186.9712 -0.29
  187.9792 C8H6Cl2O+ 2 187.979 0.79
  192.9374 C7H4Cl3+ 1 192.9373 0.37
  194.9166 C6H2Cl3O+ 1 194.9166 0.37
  194.9529 C7H6Cl3+ 1 194.953 -0.45
  196.9323 C6H4Cl3O+ 1 196.9322 0.18
  201.9821 C8H6Cl2NO+ 3 201.9821 0.26
  206.9281 C6H2Cl3N2+ 1 206.9278 1.47
  208.0524 C11H11ClNO+ 3 208.0524 0.36
  209.0603 C11H12ClNO+ 3 209.0602 0.31
  215.9979 C9H8Cl2NO+ 3 215.9977 0.63
  222.948 C8H6Cl3O+ 1 222.9479 0.51
  237.9586 C8H7Cl3NO+ 2 237.9588 -0.57
  239.9745 C8H9Cl3NO+ 2 239.9744 0.18
  244.0292 C11H12Cl2NO+ 3 244.029 0.68
  245.037 C11H13Cl2NO+ 3 245.0369 0.58
  265.9538 C9H7Cl3NO2+ 1 265.9537 0.44
  280.0058 C11H13Cl3NO+ 2 280.0057 0.33
  283.9646 C9H9Cl3NO3+ 2 283.9643 1.22
  297.9801 C10H11Cl3NO3+ 2 297.9799 0.57
  308.0008 C12H13Cl3NO2+ 1 308.0006 0.47
  340.027 C13H17Cl3NO3+ 2 340.0269 0.51
  376.0384 C15H17Cl3N3O2+ 1 376.0381 0.84
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.0497 1763456.5 33
  57.0575 462644.1 8
  59.0493 180267.2 3
  60.0445 300046.4 5
  70.0288 19717426 372
  70.0652 14521108 274
  72.0445 133848.6 2
  74.0601 491271.8 9
  84.0807 209843.7 3
  85.0886 2366402.5 44
  98.06 626338.2 11
  106.0419 163365.3 3
  113.0836 310631.6 5
  138.0108 221573.3 4
  158.9762 495241.6 9
  159.9843 110037.1 2
  160.9554 122010 2
  161.9637 257647.4 4
  166.0055 323112 6
  166.9218 330634.8 6
  167.0133 433068.7 8
  173.9873 546165.6 10
  174.9713 1129288.2 21
  179.9297 156895.8 2
  180.0209 143431.9 2
  186.9711 63992.7 1
  187.9792 200370.6 3
  192.9374 107429.7 2
  194.9166 2017815.4 38
  194.9529 209735.7 3
  196.9323 763956.1 14
  201.9821 1679884.8 31
  206.9281 102737.7 1
  208.0524 153391 2
  209.0603 315839.3 5
  215.9979 143536.8 2
  222.948 1783791.9 33
  237.9586 595615.8 11
  239.9745 785622.4 14
  244.0292 1075377 20
  245.037 593388.8 11
  265.9538 4167338.8 78
  280.0058 1376913 25
  283.9646 207963.2 3
  297.9801 528976.5 9
  308.0008 52908180 999
  340.027 1381751.6 26
  376.0384 1577577 29
//