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NILU/MSBNK-NILU-NL0129.txt

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+ACCESSION: MSBNK-NILU-NL0129
+RECORD_TITLE: Chlordene Plus; EI-QTOF; MS; CE: 70
+DATE: 2024.09.30
+AUTHORS: MILK, NILU
+LICENSE: CC BY
+CH$NAME: Chlordene Plus
+CH$COMPOUND_CLASS: Non-natural product; Flame retardant
+CH$FORMULA: C15H6Cl12
+CH$EXACT_MASS: 605.6731827114
+CH$SMILES: C1C2C(C3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
+CH$IUPAC: InChI=1S/C15H6Cl12/c16-6-8(18)12(22)4-2(10(6,20)14(12,24)25)1-3-5(4)13(23)9(19)7(17)11(3,21)15(13,26)27/h2-5H,1H2
+CH$LINK: CAS 13560-91-3
+AC$INSTRUMENT: Agilent 7200 Accurate-Mass QToF GC/MS
+AC$INSTRUMENT_TYPE: EI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION EI
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
+AC$CHROMATOGRAPHY: RETENTION_TIME 9.88
+AC$CHROMATOGRAPHY: KOVATS_RTI 2933
+PK$SPLASH: splash10-01b9-3290020000-a89c1752fa6a3da83b6d
+PK$NUM_PEAK: 100
+PK$PEAK: m/z int. rel.int.
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+//

NILU/MSBNK-NILU-NL0130.txt

@@ -0,0 +1,125 @@
+ACCESSION: MSBNK-NILU-NL0130
+RECORD_TITLE: Dechlorane 602; GC-EI-QTOF; MS1; CE: 70
+DATE: 2024.09.30
+AUTHORS: MILK, NILU
+LICENSE: CC BY
+CH$NAME: Dechlorane 602
+CH$NAME: 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran
+CH$COMPOUND_CLASS: Non-natural product; Flame retardant
+CH$FORMULA: C14H4Cl12O
+CH$EXACT_MASS: 607.6524472699
+CH$SMILES: C12C3C(C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)OC1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
+CH$IUPAC: InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H
+CH$LINK: CAS 31107-44-5
+AC$INSTRUMENT: Agilent 7200 Accurate-Mass QToF GC/MS
+AC$INSTRUMENT_TYPE: GC-EI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS1
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION EI
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
+AC$CHROMATOGRAPHY: RETENTION_TIME 9.31
+AC$CHROMATOGRAPHY: KOVATS_RTI 2805.1
+PK$SPLASH: splash10-00xr-2191010000-c2112c7cbc66fe24537b
+PK$NUM_PEAK: 100
+PK$PEAK: m/z int. rel.int.
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+//

NILU/MSBNK-NILU-NL0131.txt

@@ -0,0 +1,125 @@
+ACCESSION: MSBNK-NILU-NL0131
+RECORD_TITLE: Dechlorane 603; GC-EI-QTOF; MS1; CE: 70
+DATE: 2024.09.30
+AUTHORS: MILK, NILU
+LICENSE: CC BY
+CH$NAME: Dechlorane 603
+CH$NAME: 1,4:5,8:9,10-Trimethanoanthracene, 1,2,3,4,5,6,7,8,12,12,13,13-dodecachloro-1,4,4a,5,8,8a,9,9a,10,10a-decahydro-
+CH$COMPOUND_CLASS: Non-natural product; Flame retardant
+CH$FORMULA: C17H8Cl12
+CH$EXACT_MASS: 631.6888327752
+CH$SMILES: C1C2C3C(C1C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
+CH$IUPAC: InChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2
+CH$LINK: CAS 13560-92-4
+AC$INSTRUMENT: Agilent 7200 Accurate-Mass QToF GC/MS
+AC$INSTRUMENT_TYPE: GC-EI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS1
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION EI
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
+AC$CHROMATOGRAPHY: RETENTION_TIME 11.68
+AC$CHROMATOGRAPHY: KOVATS_RTI 3243.8
+PK$SPLASH: splash10-03xr-4190001000-bb81012bc5b569012392
+PK$NUM_PEAK: 100
+PK$PEAK: m/z int. rel.int.
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+//