ACCESSION: MSBNK-Eawag_Additional_Specs-ET201705
RECORD_TITLE: PRZ_M477; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$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$SPLASH: splash10-00di-9100000000-0a59c7ee3f43fb3cc95d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.45
56.0494 C3H6N+ 1 56.0495 -0.47
58.0651 C3H8N+ 1 58.0651 -0.25
61.0106 C2H5S+ 1 61.0106 -0.78
69.0699 C5H9+ 1 69.0699 0.08
70.0287 C3H4NO+ 1 70.0287 -0.76
70.0651 C4H8N+ 1 70.0651 0
72.0808 C4H10N+ 1 72.0808 -0.36
74.0057 C2H4NS+ 1 74.0059 -3
74.06 C3H8NO+ 1 74.06 -0.18
84.0444 C4H6NO+ 1 84.0444 0.63
84.0808 C5H10N+ 1 84.0808 0.34
86.0964 C5H12N+ 1 86.0964 0.08
88.0393 C3H6NO2+ 1 88.0393 0.19
91.0542 C7H7+ 1 91.0542 -0.31
95.0494 C6H7O+ 2 95.0491 2.38
103.0543 C8H7+ 1 103.0542 0.23
104.0529 C4H10NS+ 1 104.0528 0.58
110.0712 C5H8N3+ 1 110.0713 -0.42
120.0808 C8H10N+ 1 120.0808 0.37
129.1021 C6H13N2O+ 2 129.1022 -0.88
136.076 C5H13ClN2+ 3 136.0762 -1.64
189.0397 C4H12ClNO5+ 2 189.0399 -0.71
205.0752 C6H13N4O2S+ 5 205.0754 -0.72
214.9802 C8H6ClNO2S+ 3 214.9802 -0.05
277.006 C8H15Cl2O4S+ 6 277.0063 -1.08
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0541 1060.9 23
56.0494 7315.9 160
58.0651 2913.5 63
61.0106 7406 162
69.0699 1504.3 33
70.0287 12229.8 268
70.0651 45493.7 999
72.0808 12330.4 270
74.0057 1374.5 30
74.06 1572.6 34
84.0444 9240.6 202
84.0808 12810 281
86.0964 27052.2 594
88.0393 4665.8 102
91.0542 2849.2 62
95.0494 1372.8 30
103.0543 1552.2 34
104.0529 1534.8 33
110.0712 8318.8 182
120.0808 9544.3 209
129.1021 1666.4 36
136.076 1860.9 40
189.0397 1360 29
205.0752 1512.1 33
214.9802 1985.8 43
277.006 1355.9 29
//
