Add PSY-SUB directory with first 1000 NPS records

PSY-SUB/MSBNK-MassBank-NPS0001.txt

@@ -0,0 +1,45 @@
+ACCESSION: MSBNK-MassBank-NPS0001
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 5 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 374.1915
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-00di-0009000000-8492c9cf6f25663ae1c3
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+  115.0542 41 2
+  141.0699 74 3
+  144.0444 21 1
+  169.0648 307 13
+  232.1132 120 5
+  374.1915 23959 999
+//

PSY-SUB/MSBNK-MassBank-NPS0002.txt

@@ -0,0 +1,45 @@
+ACCESSION: MSBNK-MassBank-NPS0002
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 10 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 374.1915
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-00di-0009000000-9275e5bee7a5f5dd798f
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+  115.0542 88 3
+  141.0699 179 6
+  144.0444 40 1
+  169.0648 863 29
+  232.1132 298 10
+  374.1915 29543 999
+//

PSY-SUB/MSBNK-MassBank-NPS0003.txt

@@ -0,0 +1,46 @@
+ACCESSION: MSBNK-MassBank-NPS0003
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 15 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 374.1915
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-00di-0009000000-58f8907e99f8f9cb6f38
+PK$NUM_PEAK: 7
+PK$PEAK: m/z int. rel.int.
+  115.0542 142 5
+  116.0495 17 1
+  141.0699 341 11
+  144.0444 83 3
+  169.0648 2456 80
+  232.1132 770 25
+  374.1915 30551 999
+//

PSY-SUB/MSBNK-MassBank-NPS0004.txt

@@ -0,0 +1,47 @@
+ACCESSION: MSBNK-MassBank-NPS0004
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 20 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 374.1915
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-00di-0209000000-a9777d7d9fc9eef7fd8b
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+  89.0386 15 1
+  115.0542 287 10
+  116.0495 40 1
+  141.0699 778 27
+  144.0444 185 7
+  169.0648 7390 261
+  232.1132 2139 75
+  374.1915 28337 999
+//

PSY-SUB/MSBNK-MassBank-NPS0005.txt

@@ -0,0 +1,48 @@
+ACCESSION: MSBNK-MassBank-NPS0005
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 25 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 374.1915
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-00xr-0819000000-7f0c604c74bce18b98f2
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+  89.0386 27 1
+  115.0542 520 23
+  116.0495 52 2
+  141.0699 1623 71
+  144.0444 415 18
+  169.0648 17709 777
+  212.1070 15 1
+  232.1132 4833 212
+  374.1915 22756 999
+//

PSY-SUB/MSBNK-MassBank-NPS0006.txt

@@ -0,0 +1,51 @@
+ACCESSION: MSBNK-MassBank-NPS0006
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 30 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 169.0648
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-01b9-0924000000-b6e7da4f9efb9777f1a9
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+  89.0386 35 1
+  115.0542 747 31
+  116.0495 97 4
+  139.0542 15 1
+  141.0699 2988 124
+  144.0444 768 32
+  158.0600 17 1
+  169.0648 24060 999
+  176.0506 21 1
+  212.1070 35 1
+  232.1132 7277 302
+  374.1915 13199 548
+//

PSY-SUB/MSBNK-MassBank-NPS0007.txt

@@ -0,0 +1,54 @@
+ACCESSION: MSBNK-MassBank-NPS0007
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 35 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 169.0648
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-014i-0911000000-869e3bed756a753b3fe3
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+  89.0386 68 3
+  91.0542 16 1
+  115.0542 1450 54
+  116.0495 202 7
+  130.0651 20 1
+  139.0542 31 1
+  141.0699 6512 241
+  144.0444 1717 64
+  158.0600 37 1
+  159.0804 17 1
+  169.0648 26975 999
+  176.0506 34 1
+  212.1070 53 2
+  232.1132 7309 271
+  374.1915 4113 152
+//

PSY-SUB/MSBNK-MassBank-NPS0008.txt

@@ -0,0 +1,54 @@
+ACCESSION: MSBNK-MassBank-NPS0008
+RECORD_TITLE: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone; LC-ESI-QTOF; MS2; CE 40 eV; R=15000; [M+H]+
+DATE: 2026.06.16
+AUTHORS: Serafini D. (La Sapienza University of Rome), Oberacher H.(Medical University of Innsbruck, Institute of Legal Medicine and Core Facility Metabolomics)
+LICENSE: CC BY
+CH$NAME: (1-(5-fluoropentyl)-1H-indol-3-yl)(4-methyl-1-naphthalenyl)methanone
+CH$NAME: [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
+CH$NAME: MAM-2201
+CH$NAME: J3.085.476D
+CH$COMPOUND_CLASS: Non-Natural Product; Organoheterocyclic compounds; Indoles and derivatives
+CH$FORMULA: C25H24FNO
+CH$EXACT_MASS: 373.18419
+CH$SMILES: CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF
+CH$IUPAC: InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
+CH$LINK: CAS 1354631-24-5
+CH$LINK: ChemOnt CHEMONTID:0002247; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Naphthoylindoles
+CH$LINK: INCHIKEY IGBHZHCGWLHBAE-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:66570720
+AC$INSTRUMENT: TripleTof 5600+, AB Sciex
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex 2.6 um Biphenyl 100 A, 100 x 2.1 mm, Phenomenex
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 0 min, 2/98 at 15 min, 2/98 at 16 min, 98/2 at 16.1 min, 98/2 at 20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 12.130 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.5% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
+MS$FOCUSED_ION: BASE_PEAK 169.0648
+MS$FOCUSED_ION: PRECURSOR_M/Z 374.1915
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-014l-0910000000-99eadbbc8e1e244a6fa4
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+  89.0386 91 4
+  91.0542 22 1
+  115.0542 2001 85
+  116.0495 309 13
+  130.0651 34 1
+  139.0542 38 2
+  141.0699 10258 434
+  144.0444 2609 110
+  158.0600 55 2
+  159.0804 23 1
+  169.0648 23603 999
+  176.0506 49 2
+  212.1070 78 3
+  232.1132 5476 232
+  374.1915 899 38
+//