ACCESSION: MSBNK-Eawag_Additional_Specs-ET201805
RECORD_TITLE: PRZ_M573; LC-ESI-QFT; MS2; CE: 70; 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 2018
CH$NAME: PRZ_M573
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C19H23Cl3N4O8S
CH$EXACT_MASS: 572.0302
CH$SMILES: [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSC(=O)NCCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N([H])CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C19H23Cl3N4O8S/c20-9-5-10(21)16(11(22)6-9)34-4-3-24-19(33)35-8-13(17(30)25-7-15(28)29)26-14(27)2-1-12(23)18(31)32/h5-6,12-13H,1-4,7-8,23H2,(H,24,33)(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t12-,13-/m0/s1
CH$LINK: INCHIKEY
HZMMMVGQXDUITB-STQMWFEESA-N
CH$LINK: COMPTOX
DTXSID20891619
CH$LINK: PUBCHEM
CID:134737156
AC$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 70 (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$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 573.0375
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$SPLASH: splash10-00fr-9100000000-662a993527f41ff70f57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.51
58.995 C2H3S+ 1 58.995 -0.05
65.9975 C3NO+ 1 65.9974 0.53
67.0415 C4H5N+ 1 67.0417 -2.68
67.0543 C5H7+ 1 67.0542 1.27
69.0699 C5H9+ 1 69.0699 -0.36
70.0288 C3H4NO+ 1 70.0287 0.77
70.0651 C4H8N+ 1 70.0651 -0.65
72.0807 C4H10N+ 1 72.0808 -1.63
76.0215 C2H6NS+ 1 76.0215 -0.33
79.0542 C6H7+ 1 79.0542 -0.01
81.0699 C6H9+ 1 81.0699 0.85
83.0603 C4H7N2+ 1 83.0604 -0.56
84.0444 C4H6NO+ 1 84.0444 0.17
84.0808 C5H10N+ 1 84.0808 0.16
86.0964 C5H12N+ 1 86.0964 -0.63
91.0543 C7H7+ 1 91.0542 0.28
93.0699 C7H9+ 1 93.0699 -0.05
103.0542 C8H7+ 1 103.0542 0.01
116.0165 C4H6NOS+ 2 116.0165 0.22
120.0808 C8H10N+ 1 120.0808 -0.2
130.065 C9H8N+ 2 130.0651 -1.21
142.0321 C6H8NOS+ 2 142.0321 0.06
160.112 ClH21N4OS+ 4 160.1119 0.41
481.0569 C18H22Cl3N3O6+ 2 481.0569 0.08
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0542 2067.3 86
58.995 13981 587
65.9975 1162.9 48
67.0415 1283.7 53
67.0543 1697.3 71
69.0699 1739.2 73
70.0288 1376.7 57
70.0651 23754.1 999
72.0807 5363.3 225
76.0215 20301.9 853
79.0542 1479.3 62
81.0699 1334.9 56
83.0603 1899.4 79
84.0444 6560.4 275
84.0808 2503.4 105
86.0964 14889.3 626
91.0543 2731.3 114
93.0699 1580.8 66
103.0542 1950.7 82
116.0165 3392.6 142
120.0808 6600 277
130.065 1812.4 76
142.0321 1290.4 54
160.112 2387.8 100
481.0569 1905.8 80
//
