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Michele Stravs
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,50 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002451 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-00di-0090000000-4613cff46674cc273075 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9186 Br- 1 78.9189 -4.15 | ||
| 273.8509 C7H2Br2NO- 1 273.8509 0.21 | ||
| PK$NUM_PEAK: 2 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9186 1914720 32 | ||
| 273.8509 59260504 999 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,50 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002452 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-00di-3090000000-89d2386f46609bc277dc | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.01 | ||
| 273.8509 C7H2Br2NO- 1 273.8509 0.09 | ||
| PK$NUM_PEAK: 2 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 18898014 375 | ||
| 273.8509 50239972 999 | ||
| // |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,50 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002453 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-004i-9030000000-29b1b9a42783d22be718 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.2 | ||
| 273.851 C7H2Br2NO- 1 273.8509 0.43 | ||
| PK$NUM_PEAK: 2 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 52767608 999 | ||
| 273.851 18567914 351 | ||
| // |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,50 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002454 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-004i-9000000000-96fd5275fcfe581f7890 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.2 | ||
| 273.8509 C7H2Br2NO- 1 273.8509 0.09 | ||
| PK$NUM_PEAK: 2 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 56695440 999 | ||
| 273.8509 3219984 56 | ||
| // |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002455 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.2 | ||
| PK$NUM_PEAK: 1 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 59794348 999 | ||
| // |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002456 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.1 | ||
| PK$NUM_PEAK: 1 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 56261264 999 | ||
| // |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002457 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.1 | ||
| PK$NUM_PEAK: 1 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 62992876 999 | ||
| // |
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|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| ACCESSION: MSBNK-Eawag-EQ00002458 | ||
| RECORD_TITLE: Bromoxynil; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]- | ||
| DATE: 2024.06.14 | ||
| AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com] | ||
| LICENSE: CC BY-SA | ||
| COPYRIGHT: Copyright (C) Eawag 2024 | ||
| COMMENT: CONFIDENCE standard compound | ||
| COMMENT: UCHEM_ID 24 | ||
| CH$NAME: Bromoxynil | ||
| CH$NAME: 3,5-dibromo-4-hydroxybenzonitrile | ||
| CH$COMPOUND_CLASS: N/A | ||
| CH$FORMULA: C7H3Br2NO | ||
| CH$EXACT_MASS: 274.8581379 | ||
| CH$SMILES: OC1=C(Br)C=C(C=C1Br)C#N | ||
| CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | ||
| CH$LINK: CAS 1689-84-5 | ||
| CH$LINK: CHEBI 17192 | ||
| CH$LINK: KEGG C04178 | ||
| CH$LINK: PUBCHEM CID:15531 | ||
| CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 14775 | ||
| AC$INSTRUMENT: Q Exactive Plus | ||
| AC$INSTRUMENT_TYPE: LC-ESI-QFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 7.311 min | ||
| MS$FOCUSED_ION: BASE_PEAK 275.8488 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 273.8509 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 113587736.16 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1 | ||
| PK$SPLASH: splash10-004i-9000000000-6b0acd4d149e1fb20f9a | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 78.9189 Br- 1 78.9189 0.2 | ||
| PK$NUM_PEAK: 1 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 78.9189 53366900 999 | ||
| // |
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