ACCESSION: MSBNK-Eawag_Additional_Specs-ET201701
RECORD_TITLE: PRZ_M477; 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: 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 Tentative identification only (Level 3)
COMMENT: INTERNAL_ID 2017
CH$NAME: PRZ_M477
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H22Cl2N4O5S
CH$EXACT_MASS: 476.0688
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(O)C(SCC(N)C(O)=O)=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C18H22Cl2N4O5S/c1-2-4-23(18(28)24-5-3-22-10-24)6-7-29-15-11(19)8-13(25)16(14(15)20)30-9-12(21)17(26)27/h3,5,8,10,12,25H,2,4,6-7,9,21H2,1H3,(H,26,27)
CH$LINK: INCHIKEY
IENWMYMSXABSSK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60891618
CH$LINK: PUBCHEM
CID:133052774
AC$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 10 (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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$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$FOCUSED_ION: BASE_PEAK 391.2845
MS$FOCUSED_ION: PRECURSOR_M/Z 477.0761
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$SPLASH: splash10-057r-0018900000-55619e02aa2c0a0c3d36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 -0.61
86.0964 C5H12N+ 1 86.0964 0.26
231.116 C10H19N2O2S+ 4 231.1162 -0.66
245.113 C10H17N2O5+ 4 245.1132 -0.99
247.1303 C7H22ClN3O4+ 2 247.1293 4.03
258.1092 C7H19ClN4O4+ 3 258.1089 1.03
263.1399 C11H22ClN3O2+ 2 263.1395 1.48
293.1496 C15H21N2O4+ 1 293.1496 0.1
313.1647 C17H21N4O2+ 2 313.1659 -3.89
337.0539 C13H19Cl2N2O2S+ 2 337.0539 0.05
346.1431 C17H21ClN5O+ 2 346.1429 0.5
371.0811 C18H21Cl2O4+ 4 371.0811 -0.21
381.044 C14H19Cl2N2O4S+ 2 381.0437 0.76
409.0387 C15H19Cl2N2O5S+ 2 409.0386 0.27
422.1031 C15H23ClN4O6S+ 3 422.1021 2.29
457.9037 C18H2Cl2N3O6S+ 2 457.9036 0.26
471.0924 C18H21Cl2N6O5+ 1 471.0945 -4.47
477.076 C18H23Cl2N4O5S+ 1 477.0761 -0.1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
69.0447 7454.7 80
86.0964 2623.6 28
231.116 5251.3 57
245.113 1781.4 19
247.1303 1408 15
258.1092 1357.6 14
263.1399 8960.3 97
293.1496 7636.9 82
313.1647 1425.6 15
337.0539 67188.4 729
346.1431 1732.2 18
371.0811 1287.3 13
381.044 88029.9 955
409.0387 71860.1 780
422.1031 1274 13
457.9037 1561.3 16
471.0924 1385.8 15
477.076 92006.1 999
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