added MSSJ records.

MSSJ/MSBNK-MSSJ-MSJ02469.txt

@@ -0,0 +1,35 @@
+ACCESSION: MSBNK-MSSJ-MSJ02469
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS; POSITIVE
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+PK$SPLASH: splash10-001i-0009000000-c906a6384b46863cec83
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  382.0815 59.6 999
+  383.0845 13.2 220
+  384.0806 5.6 93
+//

MSSJ/MSBNK-MSSJ-MSJ02470.txt

@@ -0,0 +1,44 @@
+ACCESSION: MSBNK-MSSJ-MSJ02470
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10V
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-001i-0209000000-684832cc9e7ab502dcfd
+PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
+  141.077 54 [C5H8N4O+H]+ 141.077085 0(0.61) N=1C(=NC(=NC1N)C)OC True
+  167.0565 251 [C6H8N4O2-H]+ 167.056354 0(0.87) O=CNC1=NC(=NC(=N1)C)OC True
+  382.0813 999 [C14H15N5O6S+H]+ 382.081587 0(0.75) O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)C)OC True
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  141.077 4.3 54
+  167.0565 20.2 251
+  382.0813 80.1 999
+//

MSSJ/MSBNK-MSSJ-MSJ02471.txt

@@ -0,0 +1,44 @@
+ACCESSION: MSBNK-MSSJ-MSJ02471
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-014i-0900000000-418239bc03e28158af37
+PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
+  141.077 271 [C5H8N4O+H]+ 141.077085 0(0.61) N=1C(=NC(=NC1N)C)OC True
+  167.0563 999 [C6H8N4O2-H]+ 167.056354 0(0.32) O=CNC1=NC(=NC(=N1)C)OC True
+  199.0058 107 [C8H8O4S-H]+ 199.005954 0(0.78) O=C(OC)C=1C=CC=CC1S(=O)=O True
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  141.077 9.8 271
+  167.0563 36.1 999
+  199.0058 3.9 107
+//

MSSJ/MSBNK-MSSJ-MSJ02472.txt

@@ -0,0 +1,50 @@
+ACCESSION: MSBNK-MSSJ-MSJ02472
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-014i-0900000000-7af3820f7c03fa480b4e
+PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
+  83.0236 21 [C3H6N2O-3H]+ 83.023988 0(4.67) N=C(N=C)OC True
+  135.044 80 [C8H8O2-H]+ 135.044056 0(0.41) O=C(OC)C=1C=CC=CC1 True
+  141.0771 324 [C5H8N4O+H]+ 141.077085 0(0.1) N=1C(=NC(=NC1N)C)OC True
+  167.0562 999 [C6H8N4O2-H]+ 167.056354 0(0.92) O=CNC1=NC(=NC(=N1)C)OC True
+  199.0058 265 [C8H8O4S-H]+ 199.005954 0(0.78) O=C(OC)C=1C=CC=CC1S(=O)=O True
+  209.9854 53 [C8H7NO4S-3H]+ 209.985559 0(0.76) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+  83.0236 1.7 21
+  135.044 6.3 80
+  141.0771 25.6 324
+  167.0562 79.0 999
+  199.0058 20.9 265
+  209.9854 4.2 53
+//

MSSJ/MSBNK-MSSJ-MSJ02473.txt

@@ -0,0 +1,54 @@
+ACCESSION: MSBNK-MSSJ-MSJ02473
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-014i-0900000000-85e47d2a6a3bee9c5252
+PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
+  56.0492 34 [C3H7N-H]+ 56.049476 0(4.93) N(=CC)C True
+  77.0386 42 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
+  83.0239 61 [C3H6N2O-3H]+ 83.023988 0(1.06) N=C(N=C)OC True
+  135.0441 220 [C8H8O2-H]+ 135.044056 0(0.33) O=C(OC)C=1C=CC=CC1 True
+  141.0769 282 [C5H8N4O+H]+ 141.077085 0(1.31) N=1C(=NC(=NC1N)C)OC True
+  167.0563 999 [C6H8N4O2-H]+ 167.056354 0(0.32) O=CNC1=NC(=NC(=N1)C)OC True
+  199.0059 165 [C8H8O4S-H]+ 199.005954 0(0.27) O=C(OC)C=1C=CC=CC1S(=O)=O True
+  209.9859 50 [C8H7NO4S-3H]+ 209.985559 0(1.62) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+  56.0492 1.0 34
+  77.0386 1.2 42
+  83.0239 1.8 61
+  135.0441 6.3 220
+  141.0769 8.1 282
+  167.0563 28.7 999
+  199.0059 4.7 165
+  209.9859 1.4 50
+//

MSSJ/MSBNK-MSSJ-MSJ02474.txt

@@ -0,0 +1,73 @@
+ACCESSION: MSBNK-MSSJ-MSJ02474
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-014i-5900000000-b8a35dd3b006d67ec80a
+PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
+  42.0339 98 [C2H5N-H]+ 42.033825 0(1.79) N=CC True
+  56.0494 160 [C3H7N-H]+ 56.049476 0(1.36) N(=CC)C True
+  58.0285 118 [C2H5NO-H]+ 58.02874 0(4.13) N=COC True
+  69.0084 73 [C2H4N2O-3H]+ 69.00834 0(0.87) O=CNC=N True
+  77.0387 260 [C6H6-H]+ 77.038578 0(1.59) C=1C=CC=CC1 True
+  79.0541 45 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
+  83.024 265 [C3H6N2O-3H]+ 83.023988 0(0.14) N=C(N=C)OC True
+  85.0399 49 [C3H6N2O-H]+ 85.039638 0(3.08) N=C(N=C)OC True
+  100.0511 47 [C3H7N3O-H]+ 100.050541 0.001(5.59) N=C(N=CN)OC True
+  120.0205 34 [C7H6O2-2H]+ 120.020583 0(0.69) O=C(O)C=1C=CC=CC1 False
+  135.044 488 [C8H8O2-H]+ 135.044056 0(0.41) O=C(OC)C=1C=CC=CC1 True
+  141.0774 356 [C5H8N4O+H]+ 141.077085 0(2.23) N=1C(=NC(=NC1N)C)OC True
+  167.0566 999 [C6H8N4O2-H]+ 167.056354 0(1.47) O=CNC1=NC(=NC(=N1)C)OC True
+  199.0063 104 [C8H8O4S-H]+ 199.005954 0(1.74) O=C(OC)C=1C=CC=CC1S(=O)=O True
+  209.9856 40 [C8H7NO4S-3H]+ 209.985559 0(0.2) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
+PK$NUM_PEAK: 20
+PK$PEAK: m/z int. rel.int.
+  42.0339 2.0 98
+  43.029 0.6 30
+  56.0494 3.3 160
+  57.0445 2.1 101
+  58.0285 2.4 118
+  69.0084 1.5 73
+  77.0387 5.4 260
+  79.0541 0.9 45
+  83.024 5.5 265
+  85.0399 1.0 49
+  90.0338 1.6 78
+  92.0259 1.1 52
+  100.0511 1.0 47
+  120.0205 0.7 34
+  135.044 10.1 488
+  141.0774 7.4 356
+  146.0237 1.0 49
+  167.0566 20.7 999
+  199.0063 2.2 104
+  209.9856 0.8 40
+//

MSSJ/MSBNK-MSSJ-MSJ02475.txt

@@ -0,0 +1,70 @@
+ACCESSION: MSBNK-MSSJ-MSJ02475
+RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
+DATE: 2023.04.05
+AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+LICENSE: CC BY
+COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
+COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
+CH$NAME: Metsulfuron-methyl
+CH$COMPOUND_CLASS: Non-natural product
+CH$FORMULA: C14H15N5O6S
+CH$EXACT_MASS: 381.074304
+CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
+CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
+CH$LINK: CAS 74223-64-6
+CH$LINK: CHEMSPIDER 47883
+CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52999
+AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
+AC$MASS_SPECTROMETRY: COLLISION_GAS N2
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 28.9 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
+MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-0aru-9400000000-01ccc13355b94a9ebec6
+PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
+  42.0339 292 [C2H5N-H]+ 42.033825 0(1.79) N=CC True
+  56.0495 436 [C3H7N-H]+ 56.049476 0(0.42) N(=CC)C True
+  58.0287 449 [C2H5NO-H]+ 58.02874 0(0.68) N=COC True
+  69.0081 261 [C2H4N2O-3H]+ 69.00834 0(3.48) O=CNC=N True
+  77.0384 999 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
+  79.0543 125 [C6H6+H]+ 79.054228 0(0.91) C=1C=CC=CC1 True
+  83.024 650 [C3H6N2O-3H]+ 83.023988 0(0.14) N=C(N=C)OC True
+  85.0388 110 [C3H6N2O-H]+ 85.039638 0.001(9.86) N=C(N=C)OC True
+  100.0505 153 [C3H7N3O-H]+ 100.050541 0(0.41) N=C(N=CN)OC True
+  105.0326 81 [C7H6O-H]+ 105.033489 0.001(8.46) O=CC=1C=CC=CC1 True
+  120.0212 141 [C7H6O2-2H]+ 120.020583 0.001(5.14) O=C(O)C=1C=CC=CC1 False
+  135.0444 521 [C8H8O2-H]+ 135.044056 0(2.55) O=C(OC)C=1C=CC=CC1 True
+  141.0776 363 [C5H8N4O+H]+ 141.077085 0.001(3.65) N=1C(=NC(=NC1N)C)OC True
+  167.0565 711 [C6H8N4O2-H]+ 167.056354 0(0.87) O=CNC1=NC(=NC(=N1)C)OC True
+PK$NUM_PEAK: 18
+PK$PEAK: m/z int. rel.int.
+  42.0339 1.2 292
+  43.0288 0.5 118
+  56.0495 1.8 436
+  57.0448 1.4 343
+  58.0287 1.9 449
+  69.0081 1.1 261
+  77.0384 4.2 999
+  79.0543 0.5 125
+  83.024 2.7 650
+  85.0388 0.5 110
+  90.0337 1.4 341
+  92.0259 1.2 276
+  100.0505 0.6 153
+  105.0326 0.3 81
+  120.0212 0.6 141
+  135.0444 2.2 521
+  141.0776 1.5 363
+  167.0565 3.0 711
+//