MassBank Record: ET210101



 CP_M308a; LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET210101
RECORD_TITLE: CP_M308a; LC-ESI-QFT; MS2; CE: 35; 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 3 structure)
COMMENT: INTERNAL_ID 2101

CH$NAME: CP_M308a CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H18ClN3O2 CH$EXACT_MASS: 307.1088 CH$SMILES: OCC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C15H18ClN3O2/c16-13-5-3-12(4-6-13)15(21,8-19-10-17-9-18-19)14(7-20)11-1-2-11/h3-6,9-11,14,20-21H,1-2,7-8H2 CH$LINK: INCHIKEY IVFRBVSPAOYOOK-UHFFFAOYSA-N
AC$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 35 (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$CHROMATOGRAPHY: RETENTION_TIME 13.5 min AC$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$FOCUSED_ION: BASE_PEAK 199.1691 MS$FOCUSED_ION: PRECURSOR_M/Z 308.116 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$SPLASH: splash10-00di-9200000000-3dbf48131d3067201347 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 2.29 69.0333 C4H5O+ 1 69.0335 -2.62 69.07 C5H9+ 1 69.0699 1.93 70.04 C2H4N3+ 1 70.04 0.23 71.0491 C4H7O+ 1 71.0491 -0.72 79.0543 C6H7+ 1 79.0542 0.93 81.0331 C5H5O+ 1 81.0335 -4.95 81.07 C6H9+ 1 81.0699 1.64 83.049 C5H7O+ 1 83.0491 -1.58 83.0855 C6H11+ 1 83.0855 -0.2 85.0646 C5H9O+ 1 85.0648 -1.78 89.0598 C4H9O2+ 1 89.0597 0.94 93.0696 C7H9+ 1 93.0699 -2.87 95.0856 C7H11+ 1 95.0855 0.66 101.0599 C5H9O2+ 1 101.0597 1.62 107.0853 C8H11+ 1 107.0855 -1.93 109.0649 C7H9O+ 2 109.0648 0.72 109.1012 C8H13+ 1 109.1012 0.21 111.0808 C7H11O+ 1 111.0804 3.14 119.0856 C9H11+ 1 119.0855 0.78 123.0805 C8H11O+ 2 123.0804 0.39 125.0152 C7H6Cl+ 1 125.0153 -0.35 134.0965 C9H12N+ 1 134.0964 0.48 135.1 C4H13N3O2+ 1 135.1002 -1.61 136.1204 C5H16N2O2+ 1 136.1206 -2.05 138.0219 C9H2N2+ 1 138.0212 4.86 138.9946 C7H4ClO+ 1 138.9945 0.58 151.0309 C9H8Cl+ 1 151.0309 0.1 155.0708 C5H14ClNO2+ 1 155.0708 0.21 162.022 C11H2N2+ 1 162.0212 4.63 163.0306 C10H8Cl+ 1 163.0309 -1.68 163.1325 C8H19O3+ 1 163.1329 -2.46 191.0623 C12H12Cl+ 1 191.0622 0.34 308.1159 C15H19ClN3O2+ 1 308.116 -0.3 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 67.0544 7549.4 11 69.0333 1645.2 2 69.07 15670.2 22 70.04 684979.3 999 71.0491 1555.9 2 79.0543 2628.7 3 81.0331 1501.6 2 81.07 10017.4 14 83.049 1905.4 2 83.0855 2681.4 3 85.0646 1694.8 2 89.0598 1997.6 2 93.0696 1902.3 2 95.0856 7712.4 11 101.0599 9295.6 13 107.0853 2587.7 3 109.0649 1852.5 2 109.1012 3231.9 4 111.0808 1464.2 2 119.0856 1938.7 2 123.0805 2661.1 3 125.0152 100532.9 146 134.0965 11865.7 17 135.1 6656.5 9 136.1204 1443 2 138.0219 2318.2 3 138.9946 24061.2 35 151.0309 10115.1 14 155.0708 2107.2 3 162.022 2286.7 3 163.0306 11815.2 17 163.1325 2631.1 3 191.0623 6612.2 9 308.1159 41856 61 //