MassBank Record: AU591220

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Dieldrin; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+

Mass Spectrum
Chemical Structure
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ACCESSION: AU591220
RECORD_TITLE: Dieldrin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25 um film thickness (Restek)
AC$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 20.306 min
AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 290 C
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 280 C

MS$FOCUSED_ION: BASE_PEAK 377.8685
MS$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$SPLASH: splash10-0ug1-0190000000-365ebf5c543013e9aaea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0097 C6H6ClO+ 1 129.0102 -3.41
  146.9741 C6H5Cl2+ 1 146.9763 -15.1
  203.9248 C8H3Cl3+ 1 203.9295 -22.96
  204.9344 C8H4Cl3+ 1 204.9373 -13.96
  206.9282 C5H7Cl4+ 1 206.9296 -6.84
  206.9723 C11H5Cl2+ 1 206.9763 -19.43
  208.9914 C11H7Cl2+ 1 208.9919 -2.74
  226.8946 C7H3Cl4+ 1 226.8983 -16.61
  228.8912 C4H6Cl5+ 1 228.8907 2.28
  235.9771 C12H6Cl2O+ 1 235.979 -8.26
  238.8983 C8H3Cl4+ 1 238.8983 -0.02
  240.8933 C5H6Cl5+ 1 240.8907 11.09
  241.8994 C5H7Cl5+ 1 241.8985 3.72
  242.9506 C11H6Cl3+ 1 242.953 -9.86
  252.8935 C6H6Cl5+ 1 252.8907 11.18
  253.9441 C12H5Cl3+ 1 253.9451 -4.13
  254.9558 C12H6Cl3+ 1 254.953 11.05
  255.9415 C9H8Cl4+ 1 255.9375 15.78
  260.8582 C7H2Cl5+ 1 260.8594 -4.48
  263.905 C10H4Cl4+ 1 263.9062 -4.26
  276.9141 C11H5Cl4+ 1 276.914 0.55
  288.9168 C12H5Cl4+ 1 288.914 9.72
  289.9194 C12H6Cl4+ 1 289.9218 -8.48
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  129.0097 300 224
  146.9741 968 723
  203.9248 440 329
  204.9344 388 290
  206.9282 348 260
  206.9723 304 227
  208.9914 404 302
  226.8946 800 598
  228.8912 496 370
  235.9771 448 334
  238.8983 416 311
  240.8933 336 251
  241.8994 304 227
  242.9506 796 595
  252.8935 348 260
  253.9441 1336 999
  254.9558 388 290
  255.9415 596 445
  260.8582 532 397
  263.905 348 260
  276.9141 312 233
  288.9168 380 284
  289.9194 768 574
//