MassBank Record: ET250101



 TEB_M324a; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET250101
RECORD_TITLE: TEB_M324a; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+
DATE: 2016.01.07
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 2b)
COMMENT: INTERNAL_ID 2501

CH$NAME: TEB_M324a CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H22ClN3O2 CH$EXACT_MASS: 323.1401 CH$SMILES: CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 CH$IUPAC: InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 CH$LINK: INCHIKEY OIKHXEKXIIAQKY-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: RESOLUTION 70000 AC$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$FOCUSED_ION: BASE_PEAK 183.1742 MS$FOCUSED_ION: PRECURSOR_M/Z 324.1473 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 1.99.7
PK$SPLASH: splash10-00di-9103000000-a2bdb3af485fd8f46384 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0699 C5H9+ 1 69.0699 0.19 70.0399 C2H4N3+ 1 70.04 -0.48 73.0647 C4H9O+ 1 73.0648 -1.39 81.0697 C6H9+ 1 81.0699 -1.69 95.0854 C7H11+ 1 95.0855 -1.23 125.015 C7H6Cl+ 1 125.0153 -1.79 138.0218 C9H2N2+ 1 138.0212 3.99 139.0308 C8H8Cl+ 1 139.0309 -1.11 139.0401 C4H10ClNO2+ 1 139.0395 4.84 151.0309 C9H8Cl+ 1 151.0309 -0.23 156.0324 C6H7ClN3+ 2 156.0323 0.44 163.0307 C10H8Cl+ 1 163.0309 -1.19 165.0467 C10H10Cl+ 1 165.0466 0.7 167.0257 C9H8ClO+ 1 167.0258 -0.77 177.0458 C11H10Cl+ 1 177.0466 -4.26 179.062 C11H12Cl+ 1 179.0622 -1.03 181.0415 C10H10ClO+ 1 181.0415 0.01 207.0934 C13H16Cl+ 1 207.0935 -0.46 219.0933 C14H16Cl+ 1 219.0935 -0.84 237.1036 C14H18ClO+ 2 237.1041 -2.19 306.1373 C16H21ClN3O+ 1 306.1368 1.65 324.1472 C16H23ClN3O2+ 1 324.1473 -0.53 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 69.0699 54632.9 3 70.0399 18117678 999 73.0647 71405.2 3 81.0697 18641 1 95.0854 27455.8 1 125.015 328746.2 18 138.0218 26803.7 1 139.0308 188766.9 10 139.0401 19892.6 1 151.0309 376945.9 20 156.0324 213278.3 11 163.0307 122173.1 6 165.0467 298427.1 16 167.0257 25153.4 1 177.0458 97321.8 5 179.062 781219.9 43 181.0415 312388.9 17 207.0934 54564.9 3 219.0933 168178.8 9 237.1036 49772.7 2 306.1373 56834.1 3 324.1472 8056756.5 444 //