Merge branch 'release-2021.03' into main

HBM4EU/HB002821.txt

@@ -0,0 +1,48 @@
+ACCESSION: HB002821
+RECORD_TITLE: Atrazine-despropyl-desethyl (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
+DATE: 2021.02.23
+AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
+LICENSE: CC0
+COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany 
+PUBLICATION: Huber et al., submitted
+COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
+COMMENT: COMMENT: CONFIDENCE: Tentative structure, isomers possible (Level 3a)
+COMMENT: COMMENT: generated by human liver S9 incubation
+COMMENT: Atrazine_despropyl-desethyl_30eV.txt
+CH$NAME: Atrazine-despropyl-desethyl
+CH$NAME: 6-chloro-1,2,3-triazine-4,5-diamine
+CH$COMPOUND_CLASS: N/A; Biotransformation Product
+CH$FORMULA: C3H4ClN5
+CH$EXACT_MASS: 145.0146
+CH$SMILES: C1(=NC(=NC(=N1)Cl)N)N
+CH$IUPAC: InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
+CH$LINK: CAS 3397-62-4
+CH$LINK: INCHIKEY FVFVNNKYKYZTJU-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:	18831
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 70000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 9.74 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
+MS$FOCUSED_ION: PRECURSOR_M/Z 146.0224
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
+MS$DATA_PROCESSING: WHOLE mzR
+PK$SPLASH: splash10-0gb9-9300000000-df8e68f22d657bda5e90
+PK$NUM_PEAK: 5
+PK$PEAK: m/z int. rel.int.
+  61.9794 17815.6 417
+  68.0244 42653 999
+  79.0058 21196.5 496
+  104.0009 22932.9 537
+  146.023 5584 131
+//

HBM4EU/HB002822.txt

@@ -0,0 +1,60 @@
+ACCESSION: HB002822
+RECORD_TITLE: Atrazine-despropyl (PROBABLE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
+DATE: 2021.02.23
+AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
+LICENSE: CC0
+COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany 
+PUBLICATION: Huber et al., submitted
+COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
+COMMENT: COMMENT: CONFIDENCE: Probable structure confirmed via library spectrum match (Level 2a)
+COMMENT: COMMENT: generated by human liver S9 incubation
+COMMENT: Atrazine_despropyl_30eV.txt
+CH$NAME: Atrazine-despropyl
+CH$NAME: 6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine
+CH$COMPOUND_CLASS: N/A; Biotransformation Product
+CH$FORMULA: C5H8ClN5
+CH$EXACT_MASS: 173.046
+CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl
+CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
+CH$LINK: CAS 1007-28-9
+CH$LINK: COMPTOX DTXSID0037495
+CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:13878
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 70000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.18 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
+MS$FOCUSED_ION: PRECURSOR_M/Z 174.0538
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
+MS$DATA_PROCESSING: WHOLE mzR
+PK$SPLASH: splash10-0gb9-9400000000-55e33edc12d56a656d50
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+  55.0545 2793.5 7
+  58.0653 2926.5 7
+  61.9794 81450 193
+  67.0544 2865.4 7
+  68.0244 422544 999
+  69.0699 3518.6 8
+  71.0604 75042.1 177
+  79.0057 176582.8 417
+  90.0104 5987.2 14
+  96.0556 103052.6 244
+  104.0009 340261.6 804
+  110.0461 15987.6 38
+  132.0323 43115.5 102
+  138.0774 9896.7 23
+  146.0229 20465.7 48
+  174.0545 12324.6 29
+//

HBM4EU/HB002823.txt

@@ -0,0 +1,52 @@
+ACCESSION: HB002823
+RECORD_TITLE: Atrazine-desethyl (PROBABLE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
+DATE: 2021.02.23
+AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
+LICENSE: CC0
+COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany 
+PUBLICATION: Huber et al., submitted
+COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
+COMMENT: COMMENT: CONFIDENCE: Probable structure confirmed via library spectrum match (Level 2a)
+COMMENT: COMMENT: generated by human liver S9 incubation
+COMMENT: Atrazine_desethyl_30eV.txt
+CH$NAME: Atrazine-desethyl
+CH$NAME: 6-chloro-N2-(propan-2-yl)-1,3,5-triazine-2,4-diamine
+CH$COMPOUND_CLASS: N/A; Biotransformation Product
+CH$FORMULA: C6H10ClN5
+CH$EXACT_MASS: 187.0624
+CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl
+CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
+CH$LINK: CAS 6190-65-4
+CH$LINK: COMPTOX DTXSID5037494
+CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:22563
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 70000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 9.81 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
+MS$FOCUSED_ION: PRECURSOR_M/Z 188.0702
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
+MS$DATA_PROCESSING: WHOLE mzR
+PK$SPLASH: splash10-0fvj-7900000000-117b149db9284e1d0881
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+  61.9794 478062 71
+  68.0244 4058982.1 600
+  79.0057 6758302 999
+  85.0509 41195.8 6
+  104.0009 6586715.5 974
+  110.0461 1918519.7 284
+  146.0227 5253417.4 777
+  188.0699 103060.7 15
+//

HBM4EU/HB002824.txt

@@ -0,0 +1,73 @@
+ACCESSION: HB002824
+RECORD_TITLE: Atrazine-desaturated (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
+DATE: 2021.02.23
+AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
+LICENSE: CC0
+COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany 
+PUBLICATION: Huber et al., submitted
+COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
+COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
+COMMENT: COMMENT: generated by human liver S9 incubation
+COMMENT: Atrazine_desaturated_30eV.txt
+CH$NAME: Atrazine-desaturated
+CH$COMPOUND_CLASS: N/A; Biotransformation Product
+CH$FORMULA: C8H12ClN5
+CH$EXACT_MASS: 213.0771
+CH$SMILES: *NC1=NC(=NC(=N1)Cl)N* |$R1;;;;;;;;;;R2;;$| R1 = [C3H5 | C3H7 ] R2 = [C2H3|C2H5]
+CH$IUPAC: N/A
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 70000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 13.11 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
+MS$FOCUSED_ION: PRECURSOR_M/Z 214.0849
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
+MS$DATA_PROCESSING: WHOLE mzR
+PK$SPLASH: splash10-0g0x-9600000000-ec178306f30967ed6497
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
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+  58.0654 10052.8 27
+  61.9794 35502.4 94
+  67.0291 18037.9 48
+  67.0543 53204.9 142
+  68.0244 78563 209
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+  136.0617 29252.9 78
+  137.0595 3837.2 10
+  145.0276 18901.1 50
+  172.0384 233040.9 620
+//

HBM4EU/HB002825.txt

@@ -0,0 +1,66 @@
+ACCESSION: HB002825
+RECORD_TITLE: Atrazine-desaturated (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
+DATE: 2021.02.23
+AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
+LICENSE: CC0
+COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany 
+PUBLICATION: Huber et al., submitted
+COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
+COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
+COMMENT: COMMENT: generated by human liver S9 incubation
+COMMENT: Atrazine_desaturated_30eV.txt
+CH$NAME: Atrazine-desaturated
+CH$COMPOUND_CLASS: N/A; Biotransformation Product
+CH$FORMULA: C8H12ClN5
+CH$EXACT_MASS: 213.0772
+CH$SMILES: *NC1=NC(=NC(=N1)Cl)N* |$R1;;;;;;;;;;R2;;$| R1 = [C3H5 | C3H7 ] R2 = [C2H3|C2H5]
+CH$IUPAC: N/A
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 70000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.14 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
+MS$FOCUSED_ION: PRECURSOR_M/Z 214.085
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
+MS$DATA_PROCESSING: WHOLE mzR
+PK$SPLASH: splash10-1093-9800000000-615028d3a3c10a0ed9e1
+PK$NUM_PEAK: 27
+PK$PEAK: m/z int. rel.int.
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+  61.9794 24776.7 95
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+  67.0543 15867.9 61
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+  136.0618 19362.4 74
+  145.0276 9953.6 38
+  172.0384 170713.4 655
+  214.0861 4802 18
+//

HBM4EU/HB002826.txt

@@ -0,0 +1,59 @@
+ACCESSION: HB002826
+RECORD_TITLE: Atrazine-desamin (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
+DATE: 2021.02.23
+AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
+LICENSE: CC0
+COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany 
+PUBLICATION: Huber et al., submitted
+COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
+COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
+COMMENT: COMMENT: generated by human liver S9 incubation
+COMMENT: Atrazine_desamin_30eV.txt
+CH$NAME: Atrazine-desamin
+CH$COMPOUND_CLASS: N/A; Biotransformation Product
+CH$FORMULA: C8H13ClN4O2
+CH$EXACT_MASS: 232.0718
+CH$SMILES: *NC1=NC(=NC(=N1)Cl)N* |$R1;;;;;;;;;;R2;;$| R1 = [C3H5 | C3H7 ] R2 = [C2H3|C2H5]
+CH$IUPAC: N/A
+AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 70000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.57 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water
+MS$FOCUSED_ION: PRECURSOR_M/Z 233.0796
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
+MS$DATA_PROCESSING: WHOLE mzR
+PK$SPLASH: splash10-00kb-9100000000-ffced0b6d7894088f76e
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
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+  67.0544 3179.8 6
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+  190.0487 3923.8 8
+//