MassBank Record: ET210201



 CP_M308b; 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: ET210201
RECORD_TITLE: CP_M308b; 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 2102

CH$NAME: CP_M308b CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H18ClN3O2 CH$EXACT_MASS: 307.1088 CH$SMILES: CC(C1CC1)C(O)(CN1N=CN=C1O)C1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C15H18ClN3O2/c1-10(11-2-3-11)15(21,8-19-14(20)17-9-18-19)12-4-6-13(16)7-5-12/h4-7,9-11,21H,2-3,8H2,1H3,(H,17,18,20) CH$LINK: INCHIKEY PCNSTTQWJVIKMC-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.1 min AC$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$SPLASH: splash10-00kr-9260000000-f99698703d838526167c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0654 C3H8N+ 1 58.0651 4.21 59.0494 C3H7O+ 1 59.0491 4.55 67.0543 C5H7+ 1 67.0542 0.94 69.0699 C5H9+ 1 69.0699 0.19 70.0401 C2H4N3+ 1 70.04 1.23 71.0491 C4H7O+ 1 71.0491 -0.72 73.0649 C4H9O+ 1 73.0648 0.8 81.0699 C6H9+ 1 81.0699 0.04 83.049 C5H7O+ 1 83.0491 -1.58 83.0856 C6H11+ 1 83.0855 1.36 84.0446 C4H6NO+ 2 84.0444 2.26 85.0647 C5H9O+ 1 85.0648 -0.6 86.0349 C2H4N3O+ 1 86.0349 -0.09 90.0913 C4H12NO+ 1 90.0913 0 93.0695 C7H9+ 1 93.0699 -4.26 94.0728 H8N5O+ 1 94.0723 4.72 95.0856 C7H11+ 1 95.0855 0.88 97.1014 C7H13+ 1 97.1012 1.99 99.0436 C5H7O2+ 1 99.0441 -4.4 101.0597 C5H9O2+ 1 101.0597 -0.16 104.0577 C3H8N2O2+ 1 104.058 -3.45 105.0698 C8H9+ 1 105.0699 -0.83 109.101 C8H13+ 1 109.1012 -1.25 111.0802 C7H11O+ 1 111.0804 -2.62 113.0823 C4H9N4+ 1 113.0822 0.77 121.1012 C9H13+ 1 121.1012 0.03 123.117 C9H15+ 1 123.1168 1.49 125.0152 C7H6Cl+ 1 125.0153 -0.35 134.0963 C9H12N+ 1 134.0964 -1.01 135.0998 C4H13N3O2+ 1 135.1002 -2.95 136.0751 C8H10NO+ 1 136.0757 -4.41 137.0598 C8H9O2+ 2 137.0597 0.32 138.9948 C7H4ClO+ 1 138.9945 1.88 139.0312 C8H8Cl+ 1 139.0309 1.98 143.0861 C11H11+ 1 143.0855 4.29 155.0259 C8H8ClO+ 1 155.0258 0.72 165.0465 C10H10Cl+ 1 165.0466 -0.15 193.1215 C10H15N3O+ 2 193.121 2.78 203.1427 C14H19O+ 1 203.143 -1.48 308.1154 C15H19ClN3O2+ 1 308.116 -2.18 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 58.0654 10959.6 7 59.0494 2361.4 1 67.0543 3237.3 2 69.0699 22547.5 15 70.0401 10000.1 6 71.0491 2204.6 1 73.0649 2526.4 1 81.0699 4114.8 2 83.049 2275.2 1 83.0856 3356.9 2 84.0446 2519.1 1 85.0647 2557.7 1 86.0349 1433756.2 999 90.0913 101341.5 70 93.0695 3537.8 2 94.0728 1688.1 1 95.0856 7320.4 5 97.1014 2075.5 1 99.0436 2038.9 1 101.0597 9859.1 6 104.0577 1598 1 105.0698 3079 2 109.101 2403.3 1 111.0802 2805.6 1 113.0823 1502.9 1 121.1012 3659.1 2 123.117 1605.4 1 125.0152 400840.1 279 134.0963 14101.7 9 135.0998 8785.2 6 136.0751 1977.4 1 137.0598 2221.1 1 138.9948 17497.4 12 139.0312 3628.6 2 143.0861 1764.5 1 155.0259 3874.7 2 165.0465 3630.2 2 193.1215 2095.9 1 203.1427 14094.1 9 219.1744 1185187 825 308.1154 49564.7 34 //