ACCESSION: MSBNK-Eawag_Additional_Specs-ET201803
RECORD_TITLE: PRZ_M573; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$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$SPLASH: splash10-004r-9811000000-667762a9fb19bb035c05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.76
72.0807 C4H10N+ 1 72.0808 -0.67
76.0215 C2H6NS+ 1 76.0215 -0.73
84.081 C5H10N+ 1 84.0808 2.43
86.0964 C5H12N+ 1 86.0964 -0.01
116.0161 C4H6NOS+ 1 116.0165 -3.01
120.0809 C8H10N+ 2 120.0808 0.88
130.0498 C5H8NO3+ 2 130.0499 -0.53
144.0114 C5H6NO2S+ 3 144.0114 -0.18
162.0218 C5H8NO3S+ 4 162.0219 -1.08
179.0485 C5H11N2O3S+ 5 179.0485 -0.01
187.1077 C8H15N2O3+ 4 187.1077 0.05
187.1446 C6H22ClN3O+ 2 187.1446 -0.07
199.1688 C7H24ClN4+ 3 199.1684 2.06
215.1391 C10H19N2O3+ 3 215.139 0.41
219.1747 C15H23O+ 1 219.1743 1.51
227.1747 C12H23N2O2+ 1 227.1754 -3.25
297.1552 C13H21N4O4+ 2 297.1557 -1.82
340.9678 C11H12Cl3N2O2S+ 8 340.968 -0.55
368.8749 C6H4Cl3N2O8S+ 2 368.8748 0.21
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
70.0651 9744.8 402
72.0807 6047.9 249
76.0215 24189.5 999
84.081 1510 62
86.0964 19055.4 786
116.0161 1528.3 63
120.0809 3285.4 135
130.0498 1682 69
144.0114 3516.5 145
162.0218 17610.6 727
179.0485 15548.5 642
187.1077 7754.9 320
187.1446 1616.2 66
199.1688 5220 215
215.1391 2145.6 88
219.1747 6868.1 283
227.1747 2013.3 83
297.1552 1480 61
340.9678 8649.8 357
368.8749 1537.3 63
//
