MassBank Record: ET250303



 TEB_M404; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET250303
RECORD_TITLE: TEB_M404; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-05br-3953000000-968bae8b184837ae9f63 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0335 C3H5O+ 1 57.0335 -0.44 57.0699 C4H9+ 1 57.0699 -0.38 60.0809 C3H10N+ 1 60.0808 1.4 67.0388 CH7O3+ 1 67.039 -2.08 67.0542 C5H7+ 2 67.0542 0.24 69.0699 C5H9+ 2 69.0699 0.19 70.04 C2H4N3+ 1 70.04 0.07 72.0808 C4H10N+ 2 72.0808 0.38 73.0648 C4H9O+ 2 73.0648 0.12 79.0542 C6H7+ 2 79.0542 0.18 81.0699 C6H9+ 2 81.0699 0.29 83.0491 C5H7O+ 2 83.0491 -0.8 84.0444 C4H6NO+ 2 84.0444 -0.1 84.0809 C5H10N+ 2 84.0808 1.7 85.0285 C4H5O2+ 3 85.0284 1.33 86.0964 C5H12N+ 2 86.0964 0.26 88.0392 C3H6NO2+ 1 88.0393 -0.94 91.0541 C7H7+ 2 91.0542 -1.39 93.0699 C7H9+ 2 93.0699 0.61 95.0855 C7H11+ 2 95.0855 0.2 98.9842 H4O4P+ 2 98.9842 0.46 105.0698 C8H9+ 2 105.0699 -0.38 107.0856 C8H11+ 2 107.0855 0.32 109.0646 C7H9O+ 2 109.0648 -2 110.0713 C5H8N3+ 1 110.0713 0.41 116.0615 C9H8+ 1 116.0621 -4.82 119.0854 C9H11+ 2 119.0855 -1.02 120.0806 C8H10N+ 2 120.0808 -1.09 120.9954 C5H2N2P+ 1 120.995 3.48 121.1014 C5H16NP+ 2 121.1015 -1 125.0152 C7H6Cl+ 3 125.0153 -0.27 126.0221 C4H5N3P+ 1 126.0216 4.04 128.0619 C10H8+ 2 128.0621 -1.38 129.1023 C6H13N2O+ 3 129.1022 0.65 133.1015 C10H13+ 2 133.1012 2.24 135.1169 C10H15+ 2 135.1168 0.28 137.0959 C9H13O+ 3 137.0961 -1.21 138.0219 C5H5N3P+ 2 138.0216 2.49 139.0309 C8H8Cl+ 3 139.0309 -0.33 141.0098 C6H6O2P+ 3 141.01 -1.16 142.0778 C11H10+ 2 142.0777 0.94 143.0857 C7H14NP+ 2 143.0858 -0.7 145.0649 C10H9O+ 4 145.0648 0.7 145.1015 C7H16NP+ 2 145.1015 -0.03 147.1168 C11H15+ 2 147.1168 -0.07 149.0154 C5H9ClNP+ 3 149.0156 -0.97 149.1327 C7H20NP+ 2 149.1328 -0.39 151.031 C9H8Cl+ 3 151.0309 0.51 153.0465 C9H10Cl+ 3 153.0466 -0.18 155.0604 C10H7N2+ 3 155.0604 0.03 156.0327 C6H7ClN3+ 2 156.0323 2.44 156.0939 C8H15NP+ 2 156.0937 1.23 159.1172 C8H18NP+ 2 159.1171 0.66 161.1319 C12H17+ 1 161.1325 -3.36 163.0309 C10H8Cl+ 3 163.0309 0.1 164.1186 C9H14N3+ 1 164.1182 2.46 165.0467 C10H10Cl+ 3 165.0466 0.58 167.026 C5H11ClNOP+ 3 167.0261 -0.66 169.1008 C13H13+ 2 169.1012 -2.13 174.1271 C12H16N+ 1 174.1277 -3.38 177.0466 C11H10Cl+ 3 177.0466 0.08 179.0622 C11H12Cl+ 3 179.0622 0.01 181.0415 C10H10ClO+ 3 181.0415 -0.09 183.1171 C10H18NP+ 2 183.1171 -0.36 184.1247 C14H16+ 2 184.1247 0.43 189.1633 C14H21+ 2 189.1638 -2.53 191.0621 C11H12OP+ 3 191.062 0.46 193.0779 C12H14Cl+ 3 193.0779 0.18 194.0478 C8H9N3OP+ 4 194.0478 -0.11 201.1637 C15H21+ 2 201.1638 -0.54 207.0936 C13H16Cl+ 3 207.0935 0.29 213.1636 C16H21+ 2 213.1638 -0.62 219.0937 C10H19ClNP+ 3 219.0938 -0.69 237.1041 C14H18ClO+ 3 237.1041 0.25 247.1698 C16H23O2+ 1 247.1693 2.29 250.0743 C12H13ClN3O+ 6 250.0742 0.53 257.0604 C11H15ClN2OP+ 3 257.0605 -0.38 288.1263 C16H19ClN3+ 2 288.1262 0.36 289.1285 C10H24ClNO6+ 5 289.1287 -0.68 306.1368 C16H21ClN3O+ 2 306.1368 0.22 307.1413 C16H21NO5+ 3 307.1414 -0.44 324.148 C16H23ClN3O2+ 2 324.1473 2.08 386.1032 C16H22ClN3O4P+ 1 386.1031 0.26 404.1138 C16H24ClN3O5P+ 1 404.1137 0.24 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 57.0335 2931 6 57.0699 2809.5 6 60.0809 1511.4 3 67.0388 1239.8 2 67.0542 3136.7 6 69.0699 51850.9 114 70.04 383607.9 847 72.0808 1634.4 3 73.0648 23039 50 79.0542 4925.7 10 81.0699 26438.1 58 83.0491 1610.3 3 84.0444 1423 3 84.0809 2569.1 5 85.0285 1885.4 4 86.0964 18205.8 40 88.0392 1421.3 3 91.0541 1972.7 4 93.0699 9019.5 19 95.0855 9308.3 20 98.9842 18684.9 41 105.0698 3084.9 6 107.0856 52803.2 116 109.0646 1799.4 3 110.0713 2231.2 4 116.0615 1596.2 3 119.0854 5813.8 12 120.0806 18668.3 41 120.9954 2217 4 121.1014 2436 5 125.0152 330333.8 729 126.0221 3128.9 6 128.0619 3274.8 7 129.1023 1729.5 3 133.1015 1755.3 3 135.1169 2571.1 5 137.0959 2161.2 4 138.0219 6569.6 14 139.0309 128402.2 283 141.0098 1349.7 2 142.0778 6436.4 14 143.0857 2285.1 5 145.0649 1493.5 3 145.1015 1901.3 4 147.1168 2879.3 6 149.0154 2533.6 5 149.1327 1420.2 3 151.031 148883.8 328 153.0465 19469 43 155.0604 1260.2 2 156.0327 2659.6 5 156.0939 1376 3 159.1172 1955.6 4 161.1319 1610.1 3 163.0309 194280 429 164.1186 1412 3 165.0467 37797.2 83 167.026 5579.2 12 169.1008 1368.7 3 174.1271 2025.1 4 177.0466 200139.9 442 179.0622 24640.4 54 181.0415 19301.3 42 183.1171 6183.5 13 184.1247 9122.8 20 189.1633 1404.3 3 191.0621 37784.5 83 193.0779 6102.3 13 194.0478 12676 27 201.1637 1655.5 3 207.0936 18058.2 39 213.1636 1342.4 2 219.0937 239515.5 529 237.1041 34798.9 76 247.1698 2737.8 6 250.0743 53332.2 117 257.0604 1598.1 3 288.1263 417515.7 922 289.1285 1759.4 3 306.1368 452283.7 999 307.1413 1483.9 3 324.148 2077.8 4 386.1032 16676 36 404.1138 25995.5 57 //