ACCESSION: MSBNK-Eawag_Additional_Specs-ET201703
RECORD_TITLE: PRZ_M477; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-000l-6389000000-0c157caf48a7a8454b66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 0.27
70.0652 C4H8N+ 1 70.0651 0.65
72.0807 C4H10N+ 1 72.0808 -0.57
74.0599 C3H8NO+ 1 74.06 -1.83
84.0445 C4H6NO+ 1 84.0444 0.72
84.0808 C5H10N+ 1 84.0808 0.52
86.0964 C5H12N+ 1 86.0964 0.17
104.0529 C4H10NS+ 1 104.0528 0.07
110.0713 C5H8N3+ 1 110.0713 0.62
112.0755 C6H10NO+ 1 112.0757 -1.88
120.0808 C8H10N+ 1 120.0808 0.05
129.102 C6H13N2O+ 1 129.1022 -1.48
130.0501 C5H8NO3+ 2 130.0499 1.58
130.0863 C6H12NO2+ 3 130.0863 0.58
146.1176 C7H16NO2+ 3 146.1176 0.49
158.0998 C8H16NS+ 1 158.0998 0.33
169.1337 C9H17N2O+ 4 169.1335 1.13
187.1441 C9H19N2O2+ 3 187.1441 -0.15
203.1215 C9H19N2OS+ 2 203.1213 1.06
214.1192 C6H19ClN4O2+ 3 214.1191 0.56
215.1397 C7H22ClN3O2+ 2 215.1395 1.13
233.0957 C6H20ClN3O2S+ 6 233.0959 -0.93
234.9382 C8H5Cl2O2S+ 1 234.9382 0.17
243.0818 C9H20ClO3S+ 5 243.0816 0.8
258.0346 C14H10O3S+ 4 258.0345 0.5
261.09 C13H14ClN4+ 7 261.0902 -0.57
263.1395 C11H22ClN3O2+ 3 263.1395 0.09
264.055 C14H13ClO3+ 7 264.0548 0.72
293.1492 C15H21N2O4+ 1 293.1496 -1.26
294.0118 C11H14Cl2NO2S+ 4 294.0117 0.38
303.1291 C17H21NO2S+ 1 303.1288 1.11
320.0282 C13H16Cl2NO2S+ 2 320.0273 2.81
326.1705 C13H22N6O4+ 1 326.1697 2.51
337.0539 C13H19Cl2N2O2S+ 2 337.0539 0.05
369.0282 C15H13Cl2N3O4+ 4 369.0278 1.05
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
69.0447 1685.5 12
70.0652 16921.5 126
72.0807 20044.9 150
74.0599 2023.4 15
84.0445 3015 22
84.0808 2471.2 18
86.0964 51908.7 388
104.0529 9428.9 70
110.0713 2197.7 16
112.0755 1543.5 11
120.0808 8229.9 61
129.102 5570.8 41
130.0501 1752.1 13
130.0863 9990.8 74
146.1176 2667.6 19
158.0998 1958.7 14
169.1337 1717.8 12
187.1441 7484.8 56
203.1215 9088.9 68
214.1192 1420.5 10
215.1397 1395.6 10
233.0957 2307.3 17
234.9382 6456.5 48
243.0818 1576.9 11
258.0346 2523.4 18
261.09 1608 12
263.1395 1369.5 10
264.055 1932.7 14
293.1492 1918.4 14
294.0118 97446.3 729
303.1291 1423 10
320.0282 5839.1 43
326.1705 1548.2 11
337.0539 133438.5 999
369.0282 1374.1 10
//
