MassBank Record: ET220101



 EP_M346; 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: ET220101
RECORD_TITLE: EP_M346; 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 2201

CH$NAME: EP_M346 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H13ClFN3O2 CH$EXACT_MASS: 345.0680 CH$SMILES: OC1=NN(C[C@]2(O[C@H]2C2=CC=CC=C2Cl)C2=CC=C(F)C=C2)C=N1 CH$IUPAC: InChI=1S/C17H13ClFN3O2/c18-14-4-2-1-3-13(14)15-17(24-15,9-22-10-20-16(23)21-22)11-5-7-12(19)8-6-11/h1-8,10,15H,9H2,(H,21,23)/t15-,17-/m0/s1 CH$LINK: INCHIKEY ZSDOCYUTMYKRND-RDJZCZTQSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$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$FOCUSED_ION: BASE_PEAK 387.18 MS$FOCUSED_ION: PRECURSOR_M/Z 346.0753 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$SPLASH: splash10-00dj-4900000000-a7da58e87da77e9fe339 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 2 67.0542 1.96 69.0699 C5H9+ 2 69.0699 0.16 76.0395 C2H6NO2+ 1 76.0393 1.93 81.0699 C6H9+ 2 81.0699 0.68 83.0855 C6H11+ 2 83.0855 -0.02 86.0349 C2H4N3O+ 1 86.0349 0.49 87.0442 C4H7O2+ 2 87.0441 1.2 91.0542 C7H7+ 2 91.0542 0.23 93.0699 C7H9+ 2 93.0699 -0.08 95.0856 C7H11+ 2 95.0855 0.64 97.0648 C6H9O+ 2 97.0648 -0.15 98.9842 CH4ClO3+ 1 98.9843 -1.27 107.0856 C8H11+ 2 107.0855 0.42 109.1013 C8H13+ 2 109.1012 1.07 111.0443 C6H7O2+ 3 111.0441 2.6 111.0803 C2H10FN3O+ 2 111.0802 0.76 113.0599 C6H9O2+ 3 113.0597 1.5 119.0856 C9H11+ 2 119.0855 0.67 121.0448 C8H6F+ 1 121.0448 0.25 123.024 C7H4FO+ 2 123.0241 -0.17 125.0598 C7H9O2+ 3 125.0597 1 125.0959 C3H12FN3O+ 2 125.0959 0.27 126.022 C5H3FN2O+ 1 126.0224 -3.11 129.0448 C8H5N2+ 1 129.0447 0.3 133.1012 C10H13+ 2 133.1012 0.47 135.117 C5H14FN3+ 1 135.1166 2.51 137.0597 C8H9O2+ 3 137.0597 -0.32 137.0961 C9H13O+ 2 137.0961 0.28 138.9946 C7H4ClO+ 2 138.9945 0.85 139.1119 C4H14FN3O+ 1 139.1115 2.91 141.0102 C7H6ClO+ 2 141.0102 0.19 149.0962 C10H13O+ 2 149.0961 0.54 153.091 C9H13O2+ 2 153.091 -0.32 159.1166 C7H14FN3+ 1 159.1166 -0.31 165.091 C10H13O2+ 2 165.091 -0.12 176.9963 C7FN3O2+ 2 176.9969 -3.62 185.0914 C3H12FN5O3+ 3 185.0919 -2.4 251.0003 C17HNO2+ 2 251.0002 0.6 252.9972 C14H3ClFN2+ 1 252.9963 3.59 272.0477 C15H11ClNO2+ 1 272.0473 1.41 346.0756 C17H14ClFN3O2+ 1 346.0753 0.71 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 67.0544 2800.5 6 69.0699 2663.4 6 76.0395 1393.3 3 81.0699 2302.3 5 83.0855 2416.5 5 86.0349 27772 68 87.0442 1188.6 2 91.0542 2080.9 5 93.0699 2360.8 5 95.0856 6122.4 15 97.0648 2782.6 6 98.9842 322012.7 793 107.0856 2603.4 6 109.1013 4766.3 11 111.0443 1926.1 4 111.0803 2632.8 6 113.0599 2213.8 5 119.0856 2279 5 121.0448 405155.9 999 123.024 110298.5 271 125.0598 1405.4 3 125.0959 1713.9 4 126.022 7760.2 19 129.0448 2748.4 6 133.1012 1835.9 4 135.117 4467.1 11 137.0597 2468 6 137.0961 2081.8 5 138.9946 8061.6 19 139.1119 1207.5 2 141.0102 51206.7 126 149.0962 1762.2 4 153.091 1608.2 3 159.1166 1748.4 4 165.091 1692.5 4 174.9922 99007.57031 244 176.9963 2044.8 5 185.0914 1165 2 251.0003 6584.3 16 252.9972 19212.1 47 272.0477 1526.2 3 346.0756 10250.1 25 //