MassBank Record: ET220601



 EP_M637; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET220601
RECORD_TITLE: EP_M637; LC-ESI-QFT; MS2; CE: 20; 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 20 (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$SPLASH: splash10-01q9-0319360000-3af7ef740966a02a6044 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 1.09 86.0965 C5H12N+ 2 86.0964 0.44 116.9555 C4H2ClS+ 1 116.956 -4.18 120.0808 C8H10N+ 2 120.0808 0.5 122.9667 C3H4ClOS+ 1 122.9666 0.97 145.0611 C2H12ClN3O2+ 3 145.0613 -1.12 149.0398 C3H14ClO2S+ 4 149.0398 0.53 155.0812 C2H10FN5O2+ 3 155.0813 -0.73 177.0329 C5H9N2O3S+ 8 177.0328 0.15 179.0488 C8H6FN3O+ 9 179.0489 -0.82 199.0704 C3H12ClN6O2+ 6 199.0705 -0.2 231.0436 ClFH13N6O3S+ 15 231.0437 -0.25 243.0373 C9H9NO7+ 7 243.0374 -0.14 261.048 C16H9N2S+ 9 261.0481 -0.21 288.0656 C18H10NO3+ 15 288.0655 0.3 303.0357 C15H10FNO3S+ 11 303.036 -1.06 306.0754 C10H16N3O6S+ 15 306.0754 -0.2 312.0702 C11H12N4O7+ 15 312.0701 0.5 314.0858 C11H14N4O7+ 15 314.0857 0.21 330.0808 C18H12N5S+ 16 330.0808 0.01 331.2182 C20H28FN2O+ 5 331.218 0.59 362.0521 C17H8N5O5+ 16 362.052 0.17 405.0945 C27H17O2S+ 16 405.0944 0.3 421.0785 C17H16ClN5O6+ 14 421.0784 0.41 475.0896 C27H14FN5OS+ 10 475.0898 -0.32 490.1126 C21H21ClN5O7+ 8 490.1124 0.37 508.1218 C27H25ClN2O4S+ 8 508.1218 -0.11 544.1222 C25H24ClFN5O4S+ 2 544.1216 1.1 562.1323 C25H26ClFN5O5S+ 2 562.1322 0.21 619.154 C27H29ClFN6O6S+ 1 619.1536 0.57 637.166 C27H31ClFN6O7S+ 1 637.1642 2.85 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 70.0652 2441.5 18 86.0965 3712 28 116.9555 1435.9 10 120.0808 1606.9 12 122.9667 1468.4 11 145.0611 3746.2 28 149.0398 3484.2 26 155.0812 1551.1 11 177.0329 47151.5 357 179.0488 5770.2 43 199.0704 2143.1 16 231.0436 7265.8 55 243.0373 7912.6 60 261.048 12042.9 91 288.0656 2417.5 18 303.0357 1730.6 13 306.0754 2404.3 18 312.0702 8882.9 67 314.0858 31200 236 330.0808 131740.5 999 331.2182 3113.1 23 362.0521 7405.6 56 405.0945 2281 17 421.0785 58778.4 445 475.0896 2094.1 15 490.1126 8944.1 67 508.1218 64822.7 491 544.1222 1863.7 14 562.1323 60230.1 456 619.154 10039.6 76 637.166 8518.3 64 //