MassBank Record: ET240103



 PRP_M358a; LC-ESI-QFT; MS2; CE: 40; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240103
RECORD_TITLE: PRP_M358a; LC-ESI-QFT; MS2; CE: 40; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2401

CH$NAME: PRP_M358a CH$NAME: CID 90950468 CH$NAME: 3-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H17Cl2N3O3 CH$EXACT_MASS: 357.0647 CH$SMILES: OCCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 CH$IUPAC: InChI=1S/C15H17Cl2N3O3/c16-11-3-4-13(14(17)6-11)15(8-20-10-18-9-19-20)22-7-12(23-15)2-1-5-21/h3-4,6,9-10,12,21H,1-2,5,7-8H2 CH$LINK: PUBCHEM 90950468 CH$LINK: INCHIKEY GZZNFYOGUUPAEU-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 358.0715 MS$FOCUSED_ION: PRECURSOR_M/Z 358.072 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-0a4i-4590000000-26aeb405319285d2a484 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0338 ClH8N+ 1 57.034 -3.19 61.0287 C2H5O2+ 1 61.0284 4.36 65.0387 C5H5+ 1 65.0386 1.93 67.0543 C5H7+ 1 67.0542 0.71 70.0399 C2H4N3+ 1 70.04 -0.45 71.0855 C5H11+ 1 71.0855 -0.79 82.0399 C3H4N3+ 1 82.04 -0.61 83.0492 C5H7O+ 1 83.0491 0.63 85.0647 C5H9O+ 1 85.0648 -0.59 87.044 C4H7O2+ 1 87.0441 -1 100.0505 C3H6N3O+ 1 100.0505 -0.45 111.0804 C7H11O+ 1 111.0804 -0.7 122.9993 C7H4Cl+ 1 122.9996 -2.55 128.0454 C4H6N3O2+ 1 128.0455 -0.38 151.0183 C8H6ClN+ 2 151.0183 -0.43 158.9762 C7H5Cl2+ 1 158.9763 -0.63 172.9552 C7H3Cl2O+ 1 172.9555 -1.96 172.9919 C8H7Cl2+ 1 172.9919 -0.07 185.9869 C11H3ClO+ 2 185.9867 1.09 186.971 C8H5Cl2O+ 1 186.9712 -1.01 193.122 C12H17O2+ 1 193.1223 -1.42 200.9977 C11H4ClNO+ 3 200.9976 0.57 203.1056 C11H13N3O+ 2 203.1053 1.63 220.0271 C10H7ClN3O+ 2 220.0272 -0.43 221.0804 C10H11N3O3+ 2 221.0795 3.98 221.1007 C4H18ClN4O4+ 1 221.1011 -2.07 221.117 C13H17O3+ 2 221.1172 -1.16 228.9927 C12H4ClNO2+ 3 228.9925 1.04 236.1042 C13H16O4+ 2 236.1043 -0.35 240.0086 C13H5ClN2O+ 2 240.0085 0.61 256.0036 C13H5ClN2O2+ 2 256.0034 0.8 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 57.0338 5421.7 1 61.0287 56504.8 14 65.0387 5166.9 1 67.0543 309406 77 70.0399 735904.5 185 71.0855 14373.2 3 82.0399 518427.5 130 83.0492 4584.9 1 85.0647 231023.8 58 87.044 6427 1 100.0505 292940.6 73 111.0804 4129.8 1 122.9993 4674 1 128.0454 44865.2 11 151.0183 40597.8 10 158.9762 1070133 269 172.9552 19554.1 4 172.9919 6329.3 1 185.9869 30123.8 7 186.971 916344.5 230 193.122 4538.5 1 200.9977 31370.2 7 203.1056 9853.4 2 220.0271 24530.8 6 221.0804 4813.4 1 221.1007 4095.7 1 221.117 15355.4 3 228.9927 34806.6 8 236.1042 13723.6 3 240.0086 6689.9 1 256.0036 3969078 999 //