ACCESSION: MSBNK-Eawag_Additional_Specs-ET201804
RECORD_TITLE: PRZ_M573; LC-ESI-QFT; MS2; CE: 50; 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 50 (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$SPLASH: splash10-00g0-9200000000-f03703d49c9621c5afe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.55
55.0542 C4H7+ 1 55.0542 -1
58.995 C2H3S+ 1 58.995 -0.63
70.0651 C4H8N+ 1 70.0651 -0.11
72.0808 C4H10N+ 1 72.0808 -0.36
76.0215 C2H6NS+ 1 76.0215 -1.14
81.0699 C6H9+ 1 81.0699 0.76
84.0444 C4H6NO+ 1 84.0444 0.54
84.0808 C5H10N+ 1 84.0808 -0.29
86.0964 C5H12N+ 1 86.0964 -0.36
87.1 H13N3O2+ 1 87.1002 -2.7
97.0649 C6H9O+ 2 97.0648 1.47
99.055 C4H7N2O+ 1 99.0553 -2.59
101.9823 C2NO4+ 1 101.9822 1.57
102.0551 C4H8NO2+ 2 102.055 1.77
110.0714 C5H8N3+ 1 110.0713 1.24
116.0164 C4H6NOS+ 2 116.0165 -0.44
116.0704 C5H10NO2+ 1 116.0706 -1.61
120.0806 C8H10N+ 2 120.0808 -1.72
142.0322 C6H8NOS+ 2 142.0321 0.49
144.0111 CH13Cl3N+ 2 144.0108 1.96
162.0223 C2H11ClN2O2S+ 2 162.0224 -0.98
187.1441 C9H19N2O2+ 3 187.1441 0.17
217.1336 C13H17N2O+ 4 217.1335 0.13
506.8876 C19H4Cl3N3O6S+ 1 506.8881 -0.92
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
52.0183 1229.3 40
55.0542 1519.2 50
58.995 8524.8 281
70.0651 24023.4 793
72.0808 8109.4 267
76.0215 30243.5 999
81.0699 1784.2 58
84.0444 2671.7 88
84.0808 5832.6 192
86.0964 23177.6 765
87.1 2158 71
97.0649 1457.3 48
99.055 1521.5 50
101.9823 1577.9 52
102.0551 2141.5 70
110.0714 2251.2 74
116.0164 8912.7 294
116.0704 1503.2 49
120.0806 7950.5 262
142.0322 5417.4 178
144.0111 2386.1 78
162.0223 1641.6 54
187.1441 3412.6 112
217.1336 2187.2 72
506.8876 1419.2 46
//
