MassBank Record: ET250301



 TEB_M404; 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: ET250301
RECORD_TITLE: TEB_M404; 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 2503

CH$NAME: TEB_M404 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H23ClN3O5P CH$EXACT_MASS: 403.1064 CH$SMILES: CC(C)(CO)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O CH$IUPAC: InChI=1S/C16H23ClN3O5P/c1-15(2,10-21)16(25-26(22,23)24,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21H,7-10H2,1-2H3,(H2,22,23,24) CH$LINK: INCHIKEY RSIWUZQNFRIBIY-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.7 min AC$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 404.1137 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$SPLASH: splash10-0udi-0001900000-52e2bdfb613cc1e6ccdd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0399 C2H4N3+ 1 70.04 -1.12 86.0964 C5H12N+ 2 86.0964 0.17 125.0153 C7H6Cl+ 3 125.0153 0.1 138.0218 C5H5N3P+ 2 138.0216 1.83 151.0308 C8H8OP+ 3 151.0307 0.36 163.0307 C9H8OP+ 3 163.0307 -0.04 177.0466 C11H10Cl+ 3 177.0466 0.42 207.0937 C9H19ClNP+ 3 207.0938 -0.62 219.0936 C14H16Cl+ 3 219.0935 0.31 247.1695 C16H23O2+ 1 247.1693 0.87 250.074 C11H13N3O2P+ 4 250.074 -0.11 276.1267 C15H19ClN3+ 4 276.1262 1.89 288.1263 C16H19ClN3+ 2 288.1262 0.25 306.1368 C16H21ClN3O+ 2 306.1368 0.02 386.1034 C16H22ClN3O4P+ 1 386.1031 0.73 404.1137 C16H24ClN3O5P+ 1 404.1137 0.09 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.0399 39501.1 14 86.0964 5435.1 1 125.0153 16310.5 5 138.0218 19117.5 6 151.0308 12439.9 4 163.0307 6112.6 2 177.0466 10557.3 3 207.0937 5888.2 2 219.0936 46751.4 16 247.1695 7064.5 2 250.074 10233.4 3 276.1267 16400 5 288.1263 196491 69 306.1368 289101.6 102 386.1034 89523.1 31 404.1137 2814421.5 999 //