MassBank Record: ET250302



 TEB_M404; 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: ET250302
RECORD_TITLE: TEB_M404; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.7 min AC$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$SPLASH: splash10-0zg0-2398700000-f610d0cdb67fb497fac9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0699 C5H9+ 2 69.0699 -0.25 70.04 C2H4N3+ 1 70.04 -0.14 72.0808 C4H10N+ 2 72.0808 0.91 73.0648 C4H9O+ 2 73.0648 0.65 81.0699 C6H9+ 2 81.0699 0.29 86.0964 C5H12N+ 2 86.0964 -0.8 88.0394 C3H6NO2+ 2 88.0393 0.54 93.0699 C7H9+ 2 93.0699 0.2 98.9842 H4O4P+ 2 98.9842 0.15 107.0854 C8H11+ 2 107.0855 -1.53 109.1017 C4H16NP+ 2 109.1015 1.93 120.0809 C8H10N+ 2 120.0808 0.75 121.1014 C5H16NP+ 2 121.1015 -0.74 124.0861 C2H17ClO3+ 2 124.0861 0.4 125.0149 C6H6OP+ 2 125.0151 -1.36 133.1012 C10H13+ 2 133.1012 0.4 135.0803 C9H11O+ 3 135.0804 -1.23 138.0219 C5H5N3P+ 1 138.0216 2.82 139.0308 C8H8Cl+ 3 139.0309 -0.55 145.1014 C7H16NP+ 2 145.1015 -0.35 146.1176 C7H16NO2+ 3 146.1176 0.38 147.117 C7H18NP+ 2 147.1171 -0.73 149.096 C10H13O+ 3 149.0961 -0.5 151.031 C9H8Cl+ 3 151.0309 0.41 153.0467 C9H10Cl+ 3 153.0466 0.92 156.0326 C6H7ClN3+ 2 156.0323 2.05 163.0309 C10H8Cl+ 3 163.0309 -0.18 165.0463 C9H10OP+ 3 165.0464 -0.38 167.0259 C9H8ClO+ 3 167.0258 0.47 177.0464 C10H10OP+ 3 177.0464 0.38 179.0623 C11H12Cl+ 3 179.0622 0.52 181.0413 C9H10O2P+ 3 181.0413 0.12 191.0624 C8H15ClNP+ 3 191.0625 -0.58 194.0481 C9H9ClN3+ 3 194.048 0.71 207.0934 C13H16Cl+ 3 207.0935 -0.3 219.0936 C14H16Cl+ 3 219.0935 0.38 229.1582 C16H21O+ 4 229.1587 -2.35 237.1042 C14H18ClO+ 3 237.1041 0.51 247.1697 C16H23O2+ 1 247.1693 1.67 250.0743 C12H13ClN3O+ 6 250.0742 0.41 276.1264 C15H19ClN3+ 3 276.1262 0.56 281.1573 C10H23N3O6+ 1 281.1581 -3.11 288.1262 C16H19ClN3+ 2 288.1262 0.15 289.1291 C14H17N4O3+ 4 289.1295 -1.4 306.1368 C16H21ClN3O+ 2 306.1368 0.02 307.1401 C16H21NO5+ 1 307.1414 -4.32 324.1475 C16H23ClN3O2+ 2 324.1473 0.48 335.1077 C15H19ClN5P+ 1 335.1061 4.85 386.1032 C16H22ClN3O4P+ 1 386.1031 0.26 404.1137 C16H24ClN3O5P+ 1 404.1137 0.01 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 69.0699 12480 15 70.04 200503.5 248 72.0808 1759 2 73.0648 5470.7 6 81.0699 5712.3 7 86.0964 13428.2 16 88.0394 3245.2 4 93.0699 2039.9 2 98.9842 9671.9 11 107.0854 13502.8 16 109.1017 1478.6 1 120.0809 13060.9 16 121.1014 1668.8 2 124.0861 1299 1 125.0149 64305.6 79 133.1012 1558.9 1 135.0803 1756.7 2 138.0219 16158 20 139.0308 27070.3 33 145.1014 1458.9 1 146.1176 2100.4 2 147.117 1773.7 2 149.096 2141.8 2 151.031 56810.3 70 153.0467 2656.9 3 156.0326 5568 6 163.0309 58596.3 72 165.0463 13831.6 17 167.0259 6313.8 7 177.0464 53057.8 65 179.0623 6650.5 8 181.0413 2636.7 3 191.0624 7147.1 8 194.0481 3471.7 4 207.0934 30501.5 37 219.0936 207013.3 256 229.1582 2709.6 3 237.1042 24325.6 30 247.1697 8620.9 10 250.0743 50351.1 62 276.1264 23039.9 28 281.1573 5519.2 6 288.1262 644573.1 798 289.1291 5865.4 7 306.1368 800256.8 991 307.1401 5794.1 7 324.1475 5101.6 6 335.1077 1425.4 1 386.1032 130944.9 162 404.1137 805920.1 999 //