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MassBank Record: MSBNK-Eawag_Additional_Specs-ET250101

TEB_M324a; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+

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

ACCESSION: MSBNK-Eawag_Additional_Specs-ET250101
RECORD_TITLE: TEB_M324a; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+
DATE: 2016.01.07
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 2501

CH$NAME: TEB_M324a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H22ClN3O2
CH$EXACT_MASS: 323.1401
CH$SMILES: CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
CH$IUPAC: InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3
CH$LINK: INCHIKEY OIKHXEKXIIAQKY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50891627
CH$LINK: PUBCHEM CID:131667614

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 70000
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 15.0 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$FOCUSED_ION: BASE_PEAK 183.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1473
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 1.99.7

PK$SPLASH: splash10-00di-9103000000-a2bdb3af485fd8f46384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.19
  70.0399 C2H4N3+ 1 70.04 -0.48
  73.0647 C4H9O+ 1 73.0648 -1.39
  81.0697 C6H9+ 1 81.0699 -1.69
  95.0854 C7H11+ 1 95.0855 -1.23
  125.015 C7H6Cl+ 1 125.0153 -1.79
  138.0218 C9H2N2+ 1 138.0212 3.99
  139.0308 C8H8Cl+ 1 139.0309 -1.11
  139.0401 C4H10ClNO2+ 1 139.0395 4.84
  151.0309 C9H8Cl+ 1 151.0309 -0.23
  156.0324 C6H7ClN3+ 2 156.0323 0.44
  163.0307 C10H8Cl+ 1 163.0309 -1.19
  165.0467 C10H10Cl+ 1 165.0466 0.7
  167.0257 C9H8ClO+ 1 167.0258 -0.77
  177.0458 C11H10Cl+ 1 177.0466 -4.26
  179.062 C11H12Cl+ 1 179.0622 -1.03
  181.0415 C10H10ClO+ 1 181.0415 0.01
  207.0934 C13H16Cl+ 1 207.0935 -0.46
  219.0933 C14H16Cl+ 1 219.0935 -0.84
  237.1036 C14H18ClO+ 2 237.1041 -2.19
  306.1373 C16H21ClN3O+ 1 306.1368 1.65
  324.1472 C16H23ClN3O2+ 1 324.1473 -0.53
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0699 54632.9 3
  70.0399 18117678 999
  73.0647 71405.2 3
  81.0697 18641 1
  95.0854 27455.8 1
  125.015 328746.2 18
  138.0218 26803.7 1
  139.0308 188766.9 10
  139.0401 19892.6 1
  151.0309 376945.9 20
  156.0324 213278.3 11
  163.0307 122173.1 6
  165.0467 298427.1 16
  167.0257 25153.4 1
  177.0458 97321.8 5
  179.062 781219.9 43
  181.0415 312388.9 17
  207.0934 54564.9 3
  219.0933 168178.8 9
  237.1036 49772.7 2
  306.1373 56834.1 3
  324.1472 8056756.5 444
//

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