MassBank Record: ET250202



 TEB_M388; 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: ET250202
RECORD_TITLE: TEB_M388; 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 2b)
COMMENT: INTERNAL_ID 2502

CH$NAME: TEB_M388 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H23ClN3O4P CH$EXACT_MASS: 387.1115 CH$SMILES: CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O CH$IUPAC: InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23) CH$LINK: INCHIKEY NMJXDYGJGLTLDI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min AC$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$FOCUSED_ION: BASE_PEAK 174.1278 MS$FOCUSED_ION: PRECURSOR_M/Z 388.1187 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$SPLASH: splash10-0006-1290000000-08c3496acb5537ae6504 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 2 57.0699 0.83 60.0808 C3H10N+ 1 60.0808 0.33 69.0334 C4H5O+ 1 69.0335 -1.13 69.0698 C5H9+ 2 69.0699 -0.47 70.04 C2H4N3+ 1 70.04 -0.03 83.0855 C6H11+ 2 83.0855 -0.08 95.0855 C7H11+ 2 95.0855 -0.04 105.0699 C8H9+ 2 105.0699 0.57 106.0732 C3H10N2O2+ 1 106.0737 -4.14 109.1012 C8H13+ 2 109.1012 0.44 119.0491 C8H7O+ 3 119.0491 -0.05 120.0524 C3H8N2O3+ 1 120.0529 -4.14 121.0647 C8H9O+ 3 121.0648 -0.75 122.0682 C3H10N2O3+ 1 122.0686 -3.39 125.0149 C6H6OP+ 2 125.0151 -1.24 129.0546 C6H9O3+ 3 129.0546 0.03 139.0309 C8H8Cl+ 3 139.0309 -0.11 147.0654 C2H14NO4P+ 3 147.0655 -0.48 151.031 C9H8Cl+ 3 151.0309 0.61 165.0466 C10H10Cl+ 3 165.0466 0.4 179.0624 C7H15ClNP+ 3 179.0625 -0.53 212.1184 C13H14N3+ 3 212.1182 0.92 221.1093 C14H18Cl+ 3 221.1092 0.6 234.0794 C12H13ClN3+ 5 234.0793 0.56 290.1419 C16H21ClN3+ 2 290.1419 0.15 291.1456 C16H21NO4+ 3 291.1465 -3.06 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 57.0699 40676.7 3 60.0808 71826.9 5 69.0334 19850.7 1 69.0698 117694.1 9 70.04 705709.1 56 83.0855 817782.6 66 95.0855 28395.2 2 105.0699 1418669.9 114 106.0732 789211.9 63 109.1012 162396.6 13 119.0491 38459 3 120.0524 26882.8 2 121.0647 83305.2 6 122.0682 56353.4 4 125.0149 204022.1 16 129.0546 30215.3 2 139.0309 289340.7 23 147.0654 28614.8 2 151.031 145136.6 11 165.0466 452195.9 36 179.0624 21816.7 1 212.1184 139336 11 221.1093 254723.3 20 234.0794 86055.3 6 290.1419 12375786 999 291.1456 74849.5 6 //