MassBank Record: ET250201



 TEB_M388; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET250201
RECORD_TITLE: TEB_M388; LC-ESI-QFT; MS2; CE: 10; 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 10 (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$SPLASH: splash10-0006-0190000000-c875756334851670c6c5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.16 60.0808 C3H10N+ 1 60.0808 -0.12 69.0698 C5H9+ 1 69.0699 -0.8 70.0399 C2H4N3+ 1 70.04 -0.58 83.0855 C6H11+ 2 83.0855 -0.91 105.0699 C8H9+ 2 105.0699 0.28 106.0732 C3H10N2O2+ 1 106.0737 -4.14 109.1012 C8H13+ 2 109.1012 0.09 119.0491 C8H7O+ 3 119.0491 -0.44 120.0525 C3H8N2O3+ 1 120.0529 -3.5 121.0647 C8H9O+ 3 121.0648 -0.38 122.068 C3H10N2O3+ 1 122.0686 -4.58 125.0152 C7H6Cl+ 3 125.0153 -0.63 139.0308 C7H8OP+ 3 139.0307 0.61 147.0652 C6H11O4+ 3 147.0652 -0.24 151.031 C9H8Cl+ 3 151.0309 0.31 165.0465 C9H10OP+ 3 165.0464 0.45 212.1183 C13H14N3+ 4 212.1182 0.13 221.1092 C14H18Cl+ 3 221.1092 0.32 234.0791 C11H13N3OP+ 4 234.0791 0.27 267.1227 C11H22ClNO4+ 1 267.1232 -1.79 290.1418 C16H21ClN3+ 2 290.1419 -0.06 291.1451 C16H21NO4+ 1 291.1465 -4.85 388.1195 C16H24ClN3O4P+ 1 388.1187 1.84 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 57.0699 16362.5 1 60.0808 65917.6 4 69.0698 42369.1 2 70.0399 302515.4 21 83.0855 260098.3 18 105.0699 1156006.1 81 106.0732 649270 45 109.1012 73481.2 5 119.0491 43386.2 3 120.0525 25993.2 1 121.0647 60388.2 4 122.068 34415.7 2 125.0152 109521.3 7 139.0308 146653 10 147.0652 21628.9 1 151.031 30278.2 2 165.0465 115695.8 8 212.1183 23435.8 1 221.1092 256674.1 18 234.0791 17646.5 1 267.1227 26460.7 1 290.1418 14243740 999 291.1451 70962.2 4 388.1195 102131 7 //