ACCESSION: MSBNK-Athens_Univ-AU591219
RECORD_TITLE: Dieldrin; GC-APCI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 20.314 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C
MS$FOCUSED_ION: BASE_PEAK 377.8687
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$SPLASH: splash10-01rg-0190000000-01f6961bf6919bdeb60f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
146.973 C6H5Cl2+ 1 146.9763 -22.1
226.8952 C7H3Cl4+ 1 226.8983 -13.75
228.8891 C4H6Cl5+ 1 228.8907 -6.99
242.9505 C11H6Cl3+ 1 242.953 -10.22
253.9409 C12H5Cl3+ 1 253.9451 -16.65
255.9397 C9H8Cl4+ 1 255.9375 8.59
260.857 C7H2Cl5+ 1 260.8594 -9.14
262.8555 C4H5Cl6+ 1 262.8517 14.44
276.8686 C5H7Cl6+ 1 276.8673 4.62
278.9116 C8H8Cl5+ 1 278.9063 18.86
278.9264 C11H7Cl4+ 1 278.9296 -11.69
288.9104 C12H5Cl4+ 1 288.914 -12.33
289.9222 C12H6Cl4+ 1 289.9218 1.23
290.9101 C9H8Cl5+ 1 290.9063 13.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
146.973 752 813
226.8952 356 384
228.8891 368 397
242.9505 924 999
253.9409 404 436
255.9397 364 393
260.857 492 531
262.8555 480 518
276.8686 380 410
278.9116 352 380
278.9264 344 371
288.9104 560 605
289.9222 684 739
290.9101 420 454
//
