ACCESSION: MSBNK-Athens_Univ-AU590120
RECORD_TITLE: 4.4-DDE; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
DATE: 2019.11.21
AUTHORS: Dimitrios E. Damalas, Stefanos Kokolakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5901

CH$NAME: 4.4-DDE
CH$NAME: p,p`-DDE
CH$NAME: 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈Cl₄
CH$EXACT_MASS: 315.938
CH$SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
CH$LINK: CAS 72-55-9
CH$LINK: CHEBI 16598
CH$LINK: KEGG C04596
CH$LINK: PUBCHEM CID:3035
CH$LINK: INCHIKEY UCNVFOCBFJOQAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2927

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness (Restek)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55 C at 0 min, 55 C at 3 min, 180 C at 11.33 min with 15 C/min, 280 C at 26.72 min with 6.5 C/min, 280 C at 31.72 min, 300 C at 33.72 min with 10 C/min, 300 C at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.182 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 315.9365
MS$FOCUSED_ION: PRECURSOR_M/Z 315.9375
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0002-0090000000-91448eaaab605781b571
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0597 C14H8+ 1 176.0621 -13.16
  210.022 C14H7Cl+ 1 210.0231 -5.28
  232.9894 C13H7Cl2+ 1 232.9919 -10.84
  244.9899 C14H7Cl2+ 1 244.9919 -8.39
  245.9986 C14H8Cl2+ 1 245.9998 -4.58
  279.9583 C14H7Cl3+ 1 279.9608 -9.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  176.0597 756 31
  210.022 1528 64
  232.9894 544 22
  244.9899 396 16
  245.9986 23632 999
  279.9583 652 27
//