MassBank Record: ET240102



 PRP_M358a; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240102
RECORD_TITLE: PRP_M358a; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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-1190000000-81c45ff08af94ad4b95e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.0287 C2H5O2+ 1 61.0284 4.67 67.0543 C5H7+ 1 67.0542 0.6 70.0399 C2H4N3+ 1 70.04 -0.45 71.0855 C5H11+ 1 71.0855 -0.89 82.0399 C3H4N3+ 1 82.04 -0.88 85.0647 C5H9O+ 1 85.0648 -0.59 100.0505 C3H6N3O+ 1 100.0505 -0.37 115.0389 C5H7O3+ 2 115.039 -0.5 128.0454 C4H6N3O2+ 1 128.0455 -0.74 158.976 C7H5Cl2+ 1 158.9763 -1.5 185.9868 C11H3ClO+ 2 185.9867 0.43 186.971 C8H5Cl2O+ 1 186.9712 -1.1 220.027 C10H7ClN3O+ 2 220.0272 -1.06 221.117 C13H17O3+ 2 221.1172 -1.09 228.9927 C12H4ClNO2+ 3 228.9925 1.04 236.1038 C11H14N3O3+ 1 236.103 3.65 256.0036 C13H5ClN2O2+ 2 256.0034 0.8 266.1017 C8H17ClN5O3+ 2 266.1014 0.99 340.0622 C15H16Cl2N3O2+ 1 340.0614 2.31 358.0715 C15H18Cl2N3O3+ 1 358.072 -1.28 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 61.0287 31545.8 4 67.0543 199383.9 26 70.0399 356789.6 47 71.0855 19239.3 2 82.0399 297482.1 39 85.0647 329540.2 44 100.0505 156391.3 20 115.0389 16501.6 2 128.0454 69821.7 9 158.976 285773 38 185.9868 11887.2 1 186.971 307127.9 41 220.027 17885.2 2 221.117 34347.3 4 228.9927 20113.3 2 236.1038 22604.9 3 256.0036 7454335 999 266.1017 13595.4 1 340.0622 24634.6 3 358.0715 70934.8 9 //