ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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 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$LINK: INCHIKEY CQVYQYUSHAXATN-DWBNTRNDSA-N
CH$LINK: COMPTOX DTXSID80891635
CH$LINK: PUBCHEM CID:134724876

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$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 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
//