MassBank Record: ET240101



 PRP_M358a; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240101
RECORD_TITLE: PRP_M358a; LC-ESI-QFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal) AC$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-0091000000-6cea94709624914b8bc8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.0287 C2H5O2+ 1 61.0284 4.92 67.0543 C5H7+ 1 67.0542 0.49 70.0399 C2H4N3+ 1 70.04 -1.1 71.0854 C5H11+ 1 71.0855 -1.64 82.0397 C3H4N3+ 1 82.04 -2.93 85.0647 C5H9O+ 1 85.0648 -0.86 100.0505 C3H6N3O+ 1 100.0505 0.09 103.0754 C5H11O2+ 2 103.0754 0.17 128.0453 C4H6N3O2+ 1 128.0455 -1.22 158.9756 C7H5Cl2+ 1 158.9763 -4.09 172.955 C7H3Cl2O+ 2 172.9555 -3.37 186.9711 C8H5Cl2O+ 1 186.9712 -0.61 221.1166 C13H17O3+ 2 221.1172 -3.03 256.0036 C13H5ClN2O2+ 2 256.0034 0.68 266.1014 C8H17ClN5O3+ 2 266.1014 -0.27 340.0613 C15H16Cl2N3O2+ 1 340.0614 -0.38 358.0715 C15H18Cl2N3O3+ 1 358.072 -1.19 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 61.0287 13117.4 1 67.0543 57216.6 6 70.0399 55419.6 6 71.0854 22793.4 2 82.0397 60999.9 7 85.0647 270973.5 31 100.0505 17014.2 1 103.0754 15918.9 1 128.0453 24842.7 2 158.9756 102027.5 11 172.955 12242.6 1 186.9711 36138.3 4 221.1166 27279.2 3 256.0036 8584647 999 266.1014 30685.7 3 340.0613 53584.6 6 358.0715 1768100.8 205 //