MassBank Record: SM838902



 Prochloraz; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 66316
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //