ACCESSION: MSBNK-Eawag_Additional_Specs-ET201354
RECORD_TITLE: PRZ_M632a; LC-ESI-QFT; MS2; CE: 80; R=35000; [M-H]-
DATE: 2016.02.18
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 Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2013

CH$NAME: PRZ_M632a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₂₁H₂₆Cl₃N₃O₁₁S
CH$EXACT_MASS: 633.0354
CH$SMILES: CCCN(CCOC1=C(Cl)C(OC2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C21H26Cl3N3O11S/c1-2-4-26(21(31)27-5-3-25-10-27)6-7-35-18-11(22)8-12(23)19(14(18)24)38-20-17(30)16(29)15(28)13(37-20)9-36-39(32,33)34/h3,5,8,10,13,15-17,20,28-30H,2,4,6-7,9H2,1H3,(H,32,33,34)/t13-,15-,16+,17-,20?/m1/s1
CH$LINK: INCHIKEY UNCSXZRCRHPBJA-PQCYZMNFSA-N
CH$LINK: COMPTOX DTXSID80891615
CH$LINK: PUBCHEM CID:134770915

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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 10.4 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$FOCUSED_ION: BASE_PEAK 194.0624
MS$FOCUSED_ION: PRECURSOR_M/Z 632.0281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9

PK$SPLASH: splash10-0002-9000000000-bc6871aa6a3b72e5f5f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0296 C3H3N2- 1 67.0302 -8.27
  71.0133 C3H3O2- 1 71.0139 -7.17
  79.9571 O3S- 1 79.9574 -3.1
  80.9649 HO3S- 1 80.9652 -3.32
  87.0086 C3H3O3- 2 87.0088 -1.59
  96.9602 HO4S- 1 96.9601 1.21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  67.0296 1337.4 6
  71.0133 2856.5 14
  79.9571 21064.9 106
  80.9649 5797.3 29
  87.0086 6412.3 32
  96.9602 197875 999
//