ACCESSION: MSBNK-Eawag_Additional_Specs-ET200902
RECORD_TITLE: PRZ_M429; 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 2b)
COMMENT: INTERNAL_ID 2009
CH$NAME: PRZ_M429
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H19Cl3N2O4S
CH$EXACT_MASS: 428.0131
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)SCC(N)C(O)=O
CH$IUPAC: InChI=1S/C15H19Cl3N2O4S/c1-2-3-20(15(23)25-8-12(19)14(21)22)4-5-24-13-10(17)6-9(16)7-11(13)18/h6-7,12H,2-5,8,19H2,1H3,(H,21,22)
CH$LINK: INCHIKEY
HUHAANSJHKXOQG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891612
CH$LINK: PUBCHEM
CID:133052769
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$FOCUSED_ION: BASE_PEAK 315.171
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0204
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$SPLASH: splash10-0a4i-0029100000-84027c32a3151cf0d2fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 0.14
60.0808 C3H10N+ 1 60.0808 0.96
69.0698 C5H9+ 1 69.0699 -0.91
70.0287 C3H4NO+ 1 70.0287 -0.76
70.0651 C4H8N+ 1 70.0651 -0.98
76.0215 C2H6NS+ 1 76.0215 -1.24
81.0699 C6H9+ 1 81.0699 -0.09
83.0855 C6H11+ 1 83.0855 -0.45
85.0886 C5H11N+ 1 85.0886 -0.28
86.0965 C5H12N+ 1 86.0964 0.44
93.0701 C7H9+ 1 93.0699 1.92
95.0856 C7H11+ 1 95.0855 0.36
98.9841 CH4ClO3+ 1 98.9843 -2.25
105.07 C8H9+ 1 105.0699 1.15
107.0855 C8H11+ 1 107.0855 -0.67
109.1012 C8H13+ 1 109.1012 0.16
113.0961 C7H13O+ 2 113.0961 -0.17
121.101 C9H13+ 2 121.1012 -1.77
123.1167 C9H15+ 2 123.1168 -1.26
127.1117 C8H15O+ 3 127.1117 -0.6
133.1012 C10H13+ 1 133.1012 0.17
146.0633 C6H12NOS+ 2 146.0634 -1.04
147.1169 C11H15+ 2 147.1168 0.35
159.1164 C12H15+ 2 159.1168 -2.76
161.1325 C12H17+ 1 161.1325 0.14
194.9161 C6H2Cl3O+ 2 194.9166 -2.36
201.9823 C8H6Cl2NO+ 5 201.9821 0.79
208.9533 C4H8Cl3O3+ 1 208.9534 -0.23
215.1279 C11H19O4+ 1 215.1278 0.71
222.9476 C8H6Cl3O+ 3 222.9479 -1.21
237.9587 C8H7Cl3NO+ 6 237.9588 -0.39
239.9744 C8H9Cl3NO+ 6 239.9744 0.01
244.0288 C11H12Cl2NO+ 5 244.029 -0.93
265.9537 C9H7Cl3NO2+ 4 265.9537 0.06
280.0058 C11H13Cl3NO+ 6 280.0057 0.18
282.0214 C11H15Cl3NO+ 5 282.0214 0.19
283.9642 C9H9Cl3NO3+ 3 283.9643 -0.17
297.9793 C13H8Cl2O4+ 2 297.9794 -0.23
308.0006 C12H13Cl3NO2+ 3 308.0006 -0.22
309.0043 C13H16Cl3S+ 1 309.0033 3.37
326.0114 C12H15Cl3NO3+ 3 326.0112 0.72
340.0266 C13H17Cl3NO3+ 2 340.0269 -0.62
341.9879 C15H12Cl2O3S+ 2 341.9879 0.12
351.1137 C15H19N4O4S+ 1 351.1122 4.29
383.0149 C14H18Cl3N2O2S+ 1 383.0149 0.1
411.9937 C15H17Cl3NO4S+ 1 411.9938 -0.37
429.0203 C15H20Cl3N2O4S+ 1 429.0204 -0.22
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
60.0444 9188.3 4
60.0808 6089.8 2
69.0698 9189.6 4
70.0287 95407.5 42
70.0651 31035.4 13
76.0215 23241.2 10
81.0699 2363.4 1
83.0855 6202.7 2
85.0886 13858.3 6
86.0965 2293.5 1
93.0701 2347.4 1
95.0856 6640 2
98.9841 8512.1 3
105.07 2389.9 1
107.0855 3261.8 1
109.1012 7134.8 3
113.0961 15015.1 6
121.101 2946.4 1
123.1167 2666.9 1
127.1117 17272.6 7
133.1012 2440.5 1
146.0633 6155.9 2
147.1169 2447.6 1
159.1164 2623.9 1
161.1325 2816.2 1
194.9161 3537.5 1
201.9823 10748 4
208.9533 6708.9 2
215.1279 13814.4 6
222.9476 13462.1 5
237.9587 7010.1 3
239.9744 177440.4 78
244.0288 26572.2 11
265.9537 189559.4 84
280.0058 53502.6 23
282.0214 147634.9 65
283.9642 49564.1 21
297.9793 2888.2 1
308.0006 2251784.2 999
309.0043 11061 4
326.0114 25937.5 11
340.0266 8372 3
341.9879 19617.2 8
351.1137 3080.8 1
383.0149 82868.7 36
411.9937 79964.7 35
429.0203 228114.8 101
//
