added eawag records

Eawag/MSBNK-Eawag-EQ00002451.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002452.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002453.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002454.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002455.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002456.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002457.txt

@@ -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
+//

Eawag/MSBNK-Eawag-EQ00002458.txt

@@ -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
+//