MassBank Record: ET201705



 PRZ_M477; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
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$LINK: INCHIKEY IENWMYMSXABSSK-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, 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 //