ACCESSION: MSBNK-Athens_Univ-AU591218
RECORD_TITLE: Dieldrin; GC-APCI-QTOF; MS2; CE: 20 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 5912
CH$NAME: Dieldrin
CH$NAME: (1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8Cl6O
CH$EXACT_MASS: 377.8706
CH$SMILES: ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
CH$IUPAC: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
CH$LINK: CAS
60-57-1
CH$LINK: CHEBI
34696
CH$LINK: KEGG
C13718
CH$LINK: PUBCHEM
CID:969491
CH$LINK: INCHIKEY
DFBKLUNHFCTMDC-PICURKEMSA-N
CH$LINK: CHEMSPIDER
10292746
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 20.308 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C
MS$FOCUSED_ION: BASE_PEAK 377.8694
MS$FOCUSED_ION: PRECURSOR_M/Z 377.8701
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
PK$SPLASH: splash10-00bi-0292000000-307325b652f99a9d316f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
146.9738 C6H5Cl2+ 1 146.9763 -16.68
148.9693 C3H8Cl3+ 1 148.9686 4.8
174.9677 C7H5Cl2O+ 1 174.9712 -19.81
226.8949 C7H3Cl4+ 1 226.8983 -15.03
242.9498 C11H6Cl3+ 1 242.953 -13.18
260.8567 C7H2Cl5+ 1 260.8594 -10.05
262.855 C4H5Cl6+ 1 262.8517 12.45
270.9536 C12H6Cl3O+ 1 270.9479 21.14
274.8751 C8H4Cl5+ 1 274.875 0.33
276.8711 C5H7Cl6+ 2 276.8673 13.53
276.9126 C11H5Cl4+ 1 276.914 -4.83
278.9296 C11H7Cl4+ 1 278.9296 -0.24
288.916 C12H5Cl4+ 1 288.914 6.91
289.9163 C12H6Cl4+ 1 289.9218 -19.1
324.8912 C12H6Cl5+ 1 324.8907 1.78
342.9039 C12H8Cl5O+ 1 342.9012 7.76
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
146.9738 800 796
148.9693 300 298
174.9677 416 413
226.8949 680 676
242.9498 776 772
260.8567 716 712
262.855 448 445
270.9536 356 354
274.8751 572 569
276.8711 584 581
276.9126 336 334
278.9296 484 481
288.916 520 517
289.9163 572 569
324.8912 1004 999
342.9039 372 370
//
