ACCESSION: MSBNK-Eawag_Additional_Specs-ET220201
RECORD_TITLE: EP_M449; 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: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2202

CH$NAME: EP_M449
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₂₀H₁₈ClFN₄O₃S
CH$EXACT_MASS: 448.0772
CH$SMILES: N[C@@H](CS[C@@](CN1C=NC=N1)(C(=O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C20H18ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17H,9-10,23H2,(H,28,29)/t17-,20+/m0/s1
CH$LINK: INCHIKEY TZYAOSFLCQVQJN-FXAWDEMLSA-N
CH$LINK: COMPTOX DTXSID40891631
CH$LINK: PUBCHEM CID:134769365

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$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 13.7 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$FOCUSED_ION: BASE_PEAK 158.154
MS$FOCUSED_ION: PRECURSOR_M/Z 449.0845
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$SPLASH: splash10-0gvk-0022900000-51a897e245c957dec60d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.09
  99.044 C5H7O2+ 2 99.0441 -0.42
  113.0598 C6H9O2+ 3 113.0597 0.62
  120.081 C8H10N+ 3 120.0808 2.21
  123.0241 CH12ClO2S+ 3 123.0241 -0.09
  125.0957 C3H12FN3O+ 3 125.0959 -1.8
  126.0218 C2H8NO3S+ 3 126.0219 -1.22
  137.1325 C10H17+ 2 137.1325 0
  162.078 CH14N4O3S+ 2 162.0781 -0.4
  193.0858 C6H12FN3O3+ 5 193.0857 0.37
  194.0891 C9H19ClS+ 3 194.0891 0.08
  218.0723 C11H9FN3O+ 7 218.0724 -0.32
  251.0092 C13H9ClFS+ 2 251.0092 -0.09
  257.9993 C14H2N4S+ 6 257.9995 -0.49
  258.0238 C7H12ClFN2O3S+ 5 258.0236 0.72
  263.0093 C11H6ClN3O3+ 2 263.0092 0.2
  272.0546 C12H14ClFN2S+ 2 272.0545 0.54
  291.0041 C15H9ClFOS+ 3 291.0041 -0.08
  296.0654 C16H11FN3S+ 3 296.0652 0.59
  298.0688 C20H12NS+ 5 298.0685 1.06
  306.0511 C19H11FOS+ 4 306.0509 0.6
  334.047 C17H14ClFNOS+ 3 334.0463 2.06
  352.0572 C17H16ClFNO2S+ 4 352.0569 0.84
  360.0367 C17H12ClFN3OS+ 4 360.0368 -0.25
  361.0289 C19H7ClFN4O+ 2 361.0287 0.69
  362.0522 C20H11FN2O2S+ 4 362.052 0.6
  363.0249 C18H13ClFO3S+ 3 363.0252 -0.84
  380.0515 C18H16ClFNO3S+ 3 380.0518 -0.72
  386.0525 C19H14ClFN3OS+ 1 386.0525 0.09
  388.0682 C19H16ClFN3OS+ 1 388.0681 0.11
  401.0783 C20H10FN6O3+ 2 401.0793 -2.41
  403.0792 C19H17ClFN4OS+ 1 403.079 0.34
  404.0631 C19H16ClFN3O2S+ 1 404.063 0.09
  417.0914 C15H19ClFN6O3S+ 3 417.0906 1.81
  432.058 C20H16ClFN3O3S+ 1 432.0579 0.17
  449.0846 C20H19ClFN4O3S+ 1 449.0845 0.26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  70.04 7865.3 35
  99.044 7716 34
  113.0598 9280.2 41
  120.081 1539.6 6
  123.0241 7225.2 32
  125.0957 1435.2 6
  126.0218 5853.4 26
  137.1325 1272.8 5
  162.078 1513.1 6
  193.0858 2768.4 12
  194.0891 1537.4 6
  218.0723 7705.3 34
  251.0092 7901.9 35
  257.9993 2322.6 10
  258.0238 5070.2 22
  263.0093 60941.9 273
  272.0546 1700.7 7
  291.0041 63338.3 283
  296.0654 6870.6 30
  298.0688 1861.5 8
  306.0511 2157.8 9
  334.047 2999.7 13
  352.0572 1357.4 6
  360.0367 36001.2 161
  361.0289 1728.2 7
  362.0522 3154.1 14
  363.0249 30648.8 137
  380.0515 7370.7 33
  386.0525 11495.7 51
  388.0682 44880.6 201
  401.0783 1412.4 6
  403.0792 64709.4 290
  404.0631 148914.7 667
  417.0914 10384 46
  432.058 99276.7 444
  449.0846 222884 999
//