ACCESSION: MSBNK-Eawag_Additional_Specs-ET201704
RECORD_TITLE: PRZ_M477; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$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$SPLASH: splash10-00dr-9210000000-152f63ea2e9a94a9f209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.96
58.0651 C3H8N+ 1 58.0651 0.15
60.0443 C2H6NO+ 1 60.0444 -2.08
61.0106 C2H5S+ 1 61.0106 -0.78
70.0288 C3H4NO+ 1 70.0287 0.33
70.0651 C4H8N+ 1 70.0651 0.11
72.0808 C4H10N+ 1 72.0808 -0.36
74.0058 C2H4NS+ 1 74.0059 -1.55
74.0601 C3H8NO+ 1 74.06 0.65
84.0445 C4H6NO+ 2 84.0444 0.9
84.0808 C5H10N+ 1 84.0808 0.61
86.0964 C5H12N+ 1 86.0964 -0.01
88.0393 C3H6NO2+ 1 88.0393 0.1
95.0491 C6H7O+ 1 95.0491 -0.03
101.0712 CH12ClN3+ 2 101.0714 -2.28
102.0549 C4H8NO2+ 1 102.055 -0.92
104.0527 C4H10NS+ 1 104.0528 -1.1
110.0711 C5H8N3+ 1 110.0713 -1.32
112.0756 C6H10NO+ 1 112.0757 -1.06
114.0957 ClH19N2S+ 1 114.0952 4.53
117.0738 H11N3O4+ 1 117.0744 -4.87
118.9596 C3H2ClNS+ 1 118.9591 3.86
120.0808 C8H10N+ 1 120.0808 -0.01
129.1022 C6H13N2O+ 2 129.1022 -0.18
130.0862 C6H12NO2+ 2 130.0863 -0.48
136.0758 C8H10NO+ 3 136.0757 0.93
140.0708 C7H10NO2+ 3 140.0706 1.53
146.1176 C7H16NO2+ 3 146.1176 0.07
149.0006 C2H9Cl2NO2+ 2 149.0005 0.49
158.0996 C8H16NS+ 1 158.0998 -1.03
206.9437 C7H5Cl2OS+ 2 206.9433 2.13
214.98 C8H6ClNO2S+ 3 214.9802 -1.12
232.9223 C8H3Cl2O2S+ 2 232.9225 -1.08
234.9381 C8H5Cl2O2S+ 1 234.9382 -0.22
294.0117 C11H14Cl2NO2S+ 4 294.0117 0.17
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0495 9328.9 121
58.0651 11159.4 145
60.0443 1943.2 25
61.0106 1781.9 23
70.0288 11338.6 148
70.0651 38793.6 506
72.0808 21202.4 277
74.0058 2574.7 33
74.0601 1954.2 25
84.0445 2783.1 36
84.0808 9531.1 124
86.0964 76459.1 999
88.0393 2432.5 31
95.0491 1189.9 15
101.0712 1395.8 18
102.0549 1741.2 22
104.0527 7473.2 97
110.0711 7773.4 101
112.0756 2240.8 29
114.0957 1209.7 15
117.0738 1297.9 16
118.9596 1192.2 15
120.0808 15223.2 198
129.1022 5049.3 65
130.0862 6072.1 79
136.0758 2160 28
140.0708 1432.9 18
146.1176 1288.5 16
149.0006 1182.9 15
158.0996 6348 82
206.9437 1499.8 19
214.98 3182 41
232.9223 1876.1 24
234.9381 6044.6 78
294.0117 19759 258
//
