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Changed desethylterbutylazine to simazine as pointed out in #73
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René Meier committed Jun 4, 2019
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26 changes: 13 additions & 13 deletions UFZ/UF402601.txt
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@@ -1,25 +1,25 @@
ACCESSION: UF402601
RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4026
CH$NAME: Desethylterbutylazine
CH$NAME: Terbuthylazin-desethyl
CH$NAME: 2-N-Tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
COMMENT: INTERNAL_ID 4041
CH$NAME: Simazine
CH$NAME: 6-Chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781
CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: CHEBI 83522
CH$LINK: PUBCHEM CID:108201
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97278
CH$LINK: COMPTOX DTXSID80184211
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
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26 changes: 13 additions & 13 deletions UFZ/UF402602.txt
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@@ -1,25 +1,25 @@
ACCESSION: UF402602
RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4026
CH$NAME: Desethylterbutylazine
CH$NAME: Terbuthylazin-desethyl
CH$NAME: 2-N-Tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
COMMENT: INTERNAL_ID 4041
CH$NAME: Simazine
CH$NAME: 6-Chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781
CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: CHEBI 83522
CH$LINK: PUBCHEM CID:108201
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97278
CH$LINK: COMPTOX DTXSID80184211
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
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26 changes: 13 additions & 13 deletions UFZ/UF402603.txt
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@@ -1,25 +1,25 @@
ACCESSION: UF402603
RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4026
CH$NAME: Desethylterbutylazine
CH$NAME: Terbuthylazin-desethyl
CH$NAME: 2-N-Tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
COMMENT: INTERNAL_ID 4041
CH$NAME: Simazine
CH$NAME: 6-Chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781
CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: CHEBI 83522
CH$LINK: PUBCHEM CID:108201
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97278
CH$LINK: COMPTOX DTXSID80184211
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
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26 changes: 13 additions & 13 deletions UFZ/UF402604.txt
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@@ -1,25 +1,25 @@
ACCESSION: UF402604
RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4026
CH$NAME: Desethylterbutylazine
CH$NAME: Terbuthylazin-desethyl
CH$NAME: 2-N-Tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
COMMENT: INTERNAL_ID 4041
CH$NAME: Simazine
CH$NAME: 6-Chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781
CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: CHEBI 83522
CH$LINK: PUBCHEM CID:108201
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97278
CH$LINK: COMPTOX DTXSID80184211
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
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