MassBank Record: ET220603



 EP_M637; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET220603
RECORD_TITLE: EP_M637; LC-ESI-QFT; MS2; CE: 60; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 2206

CH$NAME: EP_M637 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C27H30ClFN6O7S CH$EXACT_MASS: 636.1569 CH$SMILES: [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(=O)N([H])CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C27H30ClFN6O7S/c28-19-4-2-1-3-18(19)24(39)27(13-35-15-31-14-33-35,16-5-7-17(29)8-6-16)43-12-21(25(40)32-11-23(37)38)34-22(36)10-9-20(30)26(41)42/h1-8,14-15,20-21,24,39H,9-13,30H2,(H,32,40)(H,34,36)(H,37,38)(H,41,42)/t20-,21-,24+,27+/m0/s1 CH$LINK: INCHIKEY CQVYQYUSHAXATN-DWBNTRNDSA-N
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min AC$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$FOCUSED_ION: BASE_PEAK 219.0477 MS$FOCUSED_ION: PRECURSOR_M/Z 637.1642 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$SPLASH: splash10-00di-5920000000-b277bdb059c954fa1b53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.9951 C2H3S+ 1 58.995 1.05 65.0386 C5H5+ 2 65.0386 0.4 70.04 C2H4N3+ 1 70.04 0.29 70.0652 C4H8N+ 1 70.0651 0.44 72.0808 C4H10N+ 1 72.0808 -0.04 74.006 C2H4NS+ 1 74.0059 1.13 76.0216 C2H6NS+ 1 76.0215 0.97 76.0392 C2H6NO2+ 1 76.0393 -1.3 83.0604 C4H7N2+ 1 83.0604 -0.1 84.0445 C4H6NO+ 2 84.0444 1.81 84.0809 C5H10N+ 2 84.0808 1.34 85.0397 C3H5N2O+ 2 85.0396 0.84 86.0601 C4H8NO+ 2 86.06 1.07 86.0965 C5H12N+ 2 86.0964 1.15 91.0542 C7H7+ 2 91.0542 0.03 99.0553 C4H7N2O+ 2 99.0553 0.19 104.1503 H18N5O+ 1 104.1506 -2.49 109.0761 C6H9N2+ 2 109.076 0.57 116.0166 C4H6NOS+ 2 116.0165 1.07 120.0809 C8H10N+ 3 120.0808 0.82 121.0448 C2H14ClOS+ 2 121.0448 0.07 123.0242 CH12ClO2S+ 3 123.0241 0.44 125.0152 C7H6Cl+ 2 125.0153 -0.08 129.1025 C3H16ClN3+ 4 129.1027 -1.82 130.0414 C9H6O+ 4 130.0413 0.59 130.05 C5H8NO3+ 3 130.0499 1.23 130.0654 C9H8N+ 3 130.0651 1.84 131.0453 C4H7N2O3+ 2 131.0451 1.49 133.0449 C3H14ClOS+ 3 133.0448 0.53 134.2135 H30N4OS+ 1 134.2135 0.25 136.076 ClFH12N5+ 5 136.076 0.28 137.0154 FH8NO4S+ 3 137.0153 0.74 139.0324 C6H7N2S+ 3 139.0324 -0.22 149.0155 CH8FNO4S+ 3 149.0153 1.29 149.0399 C3H14ClO2S+ 4 149.0398 1.04 153.0662 C4H12ClN3O+ 4 153.0663 -0.95 155.0818 C7H11N2O2+ 4 155.0815 1.63 177.07 C14H9+ 7 177.0699 0.56 183.0607 C7H16ClOS+ 6 183.0605 1.26 184.0683 C7H17ClOS+ 6 184.0683 -0.06 185.0384 C4H12ClN3OS+ 8 185.0384 -0.09 196.068 C3H16ClFN3OS+ 8 196.0681 -0.36 197.0761 C8H18ClOS+ 8 197.0761 -0.05 198.0842 C8H19ClOS+ 10 198.084 1.12 210.0841 C9H19ClOS+ 10 210.084 0.73 219.0371 C13H9ClF+ 8 219.0371 -0.22 225.0706 C4H11N5O6+ 13 225.0704 0.97 225.0951 CH14FN6O6+ 11 225.0953 -0.95 226.0791 C9H19ClO2S+ 11 226.0789 0.91 240.0404 C12H6N3O3+ 13 240.0404 -0.03 243.0375 CH11ClFN5O6+ 9 243.0376 -0.57 245.0526 C15H11ClF+ 9 245.0528 -0.66 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 58.9951 2188.9 24 65.0386 1397 15 70.04 13489.3 149 70.0652 20611 227 72.0808 9283.6 102 74.006 2849.2 31 76.0216 6799.3 75 76.0392 1827.3 20 83.0604 3635.6 40 84.0445 17827 197 84.0809 6888.5 76 85.0397 20938.4 231 86.0601 2137.7 23 86.0965 14959.4 165 91.0542 2658.9 29 99.0553 3002.7 33 104.1503 1541.6 17 109.0761 13281.3 146 116.0166 3652.1 40 120.0809 12174 134 121.0448 90377.7 999 123.0242 2297.3 25 125.0152 6778.3 74 129.1025 1983 21 130.0414 2030.3 22 130.05 2070.1 22 130.0654 2458.9 27 131.0453 1825.4 20 133.0449 2555.5 28 134.2135 1429.5 15 136.076 1643.8 18 137.0154 12226.8 135 139.0324 1675.5 18 149.0155 2885.3 31 149.0399 12566.3 138 153.0662 2172.3 24 155.0818 13884.8 153 177.07 3061 33 183.0607 3509.8 38 184.0683 1867.2 20 185.0384 2930.2 32 196.068 1824.2 20 197.0761 7311.7 80 198.0842 3398.1 37 210.0841 17822.2 196 219.0371 6500 71 225.0706 1608.6 17 225.0951 10123.5 111 226.0791 2496.2 27 240.0404 10042.8 111 243.0375 19090.7 211 245.0526 2992.6 33 //