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MassBank Record: MSBNK-Eawag_Additional_Specs-ET240102

PRP_M358a; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET240102
RECORD_TITLE: PRP_M358a; LC-ESI-QFT; MS2; CE: 30; 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 Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2401

CH$NAME: PRP_M358a
CH$NAME: 3-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H17Cl2N3O3
CH$EXACT_MASS: 357.0647
CH$SMILES: OCCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O3/c16-11-3-4-13(14(17)6-11)15(8-20-10-18-9-19-20)22-7-12(23-15)2-1-5-21/h3-4,6,9-10,12,21H,1-2,5,7-8H2
CH$LINK: PUBCHEM CID:90950468
CH$LINK: INCHIKEY GZZNFYOGUUPAEU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70891629

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 13.8 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$FOCUSED_ION: BASE_PEAK 358.0715
MS$FOCUSED_ION: PRECURSOR_M/Z 358.072
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$SPLASH: splash10-0a4i-1190000000-81c45ff08af94ad4b95e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0287 C2H5O2+ 1 61.0284 4.67
  67.0543 C5H7+ 1 67.0542 0.6
  70.0399 C2H4N3+ 1 70.04 -0.45
  71.0855 C5H11+ 1 71.0855 -0.89
  82.0399 C3H4N3+ 1 82.04 -0.88
  85.0647 C5H9O+ 1 85.0648 -0.59
  100.0505 C3H6N3O+ 1 100.0505 -0.37
  115.0389 C5H7O3+ 2 115.039 -0.5
  128.0454 C4H6N3O2+ 1 128.0455 -0.74
  158.976 C7H5Cl2+ 1 158.9763 -1.5
  185.9868 C11H3ClO+ 2 185.9867 0.43
  186.971 C8H5Cl2O+ 1 186.9712 -1.1
  220.027 C10H7ClN3O+ 2 220.0272 -1.06
  221.117 C13H17O3+ 2 221.1172 -1.09
  228.9927 C12H4ClNO2+ 3 228.9925 1.04
  236.1038 C11H14N3O3+ 1 236.103 3.65
  256.0036 C13H5ClN2O2+ 2 256.0034 0.8
  266.1017 C8H17ClN5O3+ 2 266.1014 0.99
  340.0622 C15H16Cl2N3O2+ 1 340.0614 2.31
  358.0715 C15H18Cl2N3O3+ 1 358.072 -1.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.0287 31545.8 4
  67.0543 199383.9 26
  70.0399 356789.6 47
  71.0855 19239.3 2
  82.0399 297482.1 39
  85.0647 329540.2 44
  100.0505 156391.3 20
  115.0389 16501.6 2
  128.0454 69821.7 9
  158.976 285773 38
  185.9868 11887.2 1
  186.971 307127.9 41
  220.027 17885.2 2
  221.117 34347.3 4
  228.9927 20113.3 2
  236.1038 22604.9 3
  256.0036 7454335 999
  266.1017 13595.4 1
  340.0622 24634.6 3
  358.0715 70934.8 9
//

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