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Add new UFZ WANA ESI pos spectra of 2018 mixes
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Tobias Schulze
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Aug 13, 2023
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| ACCESSION: MSBNK-UFZ-WANA000201AD6CPH | ||
| RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ | ||
| DATE: 2023.08.12 | ||
| AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany | ||
| LICENSE: CC0 | ||
| COPYRIGHT: Copyright (C) 2023 | ||
| COMMENT: | ||
| CH$NAME: Ciprofloxacin | ||
| CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | ||
| CH$COMPOUND_CLASS: N/A; Environmental Standard | ||
| CH$FORMULA: C17H18FN3O3 | ||
| CH$EXACT_MASS: 331.133219656 | ||
| CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O | ||
| CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) | ||
| CH$LINK: CAS 86393-32-0 | ||
| CH$LINK: CHEBI 100241 | ||
| CH$LINK: KEGG C05349 | ||
| CH$LINK: PUBCHEM CID:2764 | ||
| CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 2662 | ||
| CH$LINK: COMPTOX DTXSID8022824 | ||
| AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific | ||
| AC$INSTRUMENT_TYPE: LC-ESI-ITFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min | ||
| MS$FOCUSED_ION: BASE_PEAK 116.9863 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 1311348 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 | ||
| PK$SPLASH: splash10-001i-0009000000-f419837b3ad104aac7c0 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 332.1415 C17H19FN3O3+ 1 332.1405 3.01 | ||
| PK$NUM_PEAK: 1 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 332.1415 222173.7 999 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,52 @@ | ||
| ACCESSION: MSBNK-UFZ-WANA000203B085PH | ||
| RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ | ||
| DATE: 2023.08.12 | ||
| AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany | ||
| LICENSE: CC0 | ||
| COPYRIGHT: Copyright (C) 2023 | ||
| COMMENT: | ||
| CH$NAME: Ciprofloxacin | ||
| CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | ||
| CH$COMPOUND_CLASS: N/A; Environmental Standard | ||
| CH$FORMULA: C17H18FN3O3 | ||
| CH$EXACT_MASS: 331.133219656 | ||
| CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O | ||
| CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) | ||
| CH$LINK: CAS 86393-32-0 | ||
| CH$LINK: CHEBI 100241 | ||
| CH$LINK: KEGG C05349 | ||
| CH$LINK: PUBCHEM CID:2764 | ||
| CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 2662 | ||
| CH$LINK: COMPTOX DTXSID8022824 | ||
| AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific | ||
| AC$INSTRUMENT_TYPE: LC-ESI-ITFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min | ||
| MS$FOCUSED_ION: BASE_PEAK 116.9863 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 1311348 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 | ||
| PK$SPLASH: splash10-001i-0019000000-85ab116b6b70d56cb666 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 288.1516 C16H19FN3O+ 1 288.1507 3.25 | ||
| 314.1302 C17H17FN3O2+ 1 314.1299 0.97 | ||
| 332.1414 C17H19FN3O3+ 1 332.1405 2.74 | ||
| PK$NUM_PEAK: 3 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 288.1516 39041.5 116 | ||
| 314.1302 4546.7 13 | ||
| 332.1414 334951.2 999 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,58 @@ | ||
| ACCESSION: MSBNK-UFZ-WANA000205070APH | ||
| RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ | ||
| DATE: 2023.08.12 | ||
| AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany | ||
| LICENSE: CC0 | ||
| COPYRIGHT: Copyright (C) 2023 | ||
| COMMENT: | ||
| CH$NAME: Ciprofloxacin | ||
| CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | ||
| CH$COMPOUND_CLASS: N/A; Environmental Standard | ||
| CH$FORMULA: C17H18FN3O3 | ||
| CH$EXACT_MASS: 331.133219656 | ||
| CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O | ||
| CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) | ||
| CH$LINK: CAS 86393-32-0 | ||
| CH$LINK: CHEBI 100241 | ||
| CH$LINK: KEGG C05349 | ||
| CH$LINK: PUBCHEM CID:2764 | ||
| CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 2662 | ||
| CH$LINK: COMPTOX DTXSID8022824 | ||
| AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific | ||
| AC$INSTRUMENT_TYPE: LC-ESI-ITFT | ||
| 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 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min | ||
| MS$FOCUSED_ION: BASE_PEAK 116.9863 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 1311348 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 | ||
| PK$SPLASH: splash10-0019-0097000000-347463ba5f8d4cd6f960 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 231.0936 C13H12FN2O+ 1 231.0928 3.35 | ||
| 245.1094 C14H14FN2O+ 1 245.1085 3.76 | ||
| 268.1457 C13H19FN3O2+ 2 268.1456 0.52 | ||
| 288.1516 C16H19FN3O+ 1 288.1507 3.35 | ||
| 314.1309 C17H17FN3O2+ 1 314.1299 3.01 | ||
| 332.1414 C17H19FN3O3+ 1 332.1405 2.83 | ||
| PK$NUM_PEAK: 6 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 231.0936 3449.9 12 | ||
| 245.1094 39030.9 142 | ||
| 268.1457 8672 31 | ||
| 288.1516 273281.8 999 | ||
| 314.1309 41244.8 150 | ||
| 332.1414 229360.8 838 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,80 @@ | ||
| ACCESSION: MSBNK-UFZ-WANA000211C9CFPH | ||
| RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ | ||
| DATE: 2023.08.12 | ||
| AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany | ||
| LICENSE: CC0 | ||
| COPYRIGHT: Copyright (C) 2023 | ||
| COMMENT: | ||
| CH$NAME: Ciprofloxacin | ||
| CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | ||
| CH$COMPOUND_CLASS: N/A; Environmental Standard | ||
| CH$FORMULA: C17H18FN3O3 | ||
| CH$EXACT_MASS: 331.133219656 | ||
| CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O | ||
| CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) | ||
| CH$LINK: CAS 86393-32-0 | ||
| CH$LINK: CHEBI 100241 | ||
| CH$LINK: KEGG C05349 | ||
| CH$LINK: PUBCHEM CID:2764 | ||
| CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 2662 | ||
| CH$LINK: COMPTOX DTXSID8022824 | ||
| AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific | ||
| AC$INSTRUMENT_TYPE: LC-ESI-ITFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 5.188 min | ||
| MS$FOCUSED_ION: BASE_PEAK 218.0851 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 1285445.5 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 | ||
| PK$SPLASH: splash10-000j-0092000000-458d855589c118746809 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 70.0653 C4H8N+ 1 70.0651 1.87 | ||
| 203.0625 C11H8FN2O+ 1 203.0615 4.78 | ||
| 204.0699 C11H9FN2O+ 1 204.0693 2.9 | ||
| 205.0779 C11H10FN2O+ 1 205.0772 3.42 | ||
| 217.0778 C12H10FN2O+ 1 217.0772 2.73 | ||
| 218.0852 C12H11FN2O+ 1 218.085 0.97 | ||
| 219.0931 C12H12FN2O+ 1 219.0928 1.33 | ||
| 227.1062 C13H13N3O+ 3 227.1053 3.74 | ||
| 231.0936 C13H12FN2O+ 1 231.0928 3.33 | ||
| 232.0876 C17H12O+ 3 232.0883 -2.72 | ||
| 240.1126 C14H14N3O+ 1 240.1131 -2.08 | ||
| 245.1092 C14H14FN2O+ 1 245.1085 3.12 | ||
| 268.1452 C13H19FN3O2+ 2 268.1456 -1.44 | ||
| 286.1362 C16H17FN3O+ 1 286.135 4.14 | ||
| 288.1515 C16H19FN3O+ 1 288.1507 2.96 | ||
| 314.1307 C17H17FN3O2+ 1 314.1299 2.33 | ||
| 332.1412 C17H19FN3O3+ 1 332.1405 2.2 | ||
| PK$NUM_PEAK: 17 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 70.0653 4316.4 22 | ||
| 203.0625 5062.4 26 | ||
| 204.0699 9180.6 47 | ||
| 205.0779 9318.4 48 | ||
| 217.0778 1549.5 8 | ||
| 218.0852 1759.4 9 | ||
| 219.0931 2949.3 15 | ||
| 227.1062 1453 7 | ||
| 231.0936 17966.5 93 | ||
| 232.0876 1563.7 8 | ||
| 240.1126 1923.8 10 | ||
| 245.1092 139201.8 723 | ||
| 268.1452 24088.5 125 | ||
| 286.1362 8008.8 41 | ||
| 288.1515 192161.3 999 | ||
| 314.1307 46285.5 240 | ||
| 332.1412 56306.5 292 | ||
| // |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,98 @@ | ||
| ACCESSION: MSBNK-UFZ-WANA000213D9F1PH | ||
| RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ | ||
| DATE: 2023.08.12 | ||
| AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany | ||
| LICENSE: CC0 | ||
| COPYRIGHT: Copyright (C) 2023 | ||
| COMMENT: | ||
| CH$NAME: Ciprofloxacin | ||
| CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid | ||
| CH$COMPOUND_CLASS: N/A; Environmental Standard | ||
| CH$FORMULA: C17H18FN3O3 | ||
| CH$EXACT_MASS: 331.133219656 | ||
| CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O | ||
| CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) | ||
| CH$LINK: CAS 86393-32-0 | ||
| CH$LINK: CHEBI 100241 | ||
| CH$LINK: KEGG C05349 | ||
| CH$LINK: PUBCHEM CID:2764 | ||
| CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N | ||
| CH$LINK: CHEMSPIDER 2662 | ||
| CH$LINK: COMPTOX DTXSID8022824 | ||
| AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific | ||
| AC$INSTRUMENT_TYPE: LC-ESI-ITFT | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS2 | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: IONIZATION ESI | ||
| AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD | ||
| AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 15000 | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm | ||
| AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min | ||
| AC$CHROMATOGRAPHY: RETENTION_TIME 5.188 min | ||
| MS$FOCUSED_ION: BASE_PEAK 218.0851 | ||
| MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 | ||
| MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ | ||
| MS$FOCUSED_ION: PRECURSOR_INTENSITY 1285445.5 | ||
| MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 | ||
| MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included | ||
| MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 | ||
| PK$SPLASH: splash10-0002-0091000000-a8fcc04494973db692d1 | ||
| PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) | ||
| 58.0652 C3H8N+ 1 58.0651 0.71 | ||
| 70.0653 C4H8N+ 1 70.0651 1.98 | ||
| 163.0674 C9H8FN2+ 1 163.0666 4.99 | ||
| 184.0641 C8H9FN2O2+ 1 184.0643 -0.69 | ||
| 189.0463 C10H6FN2O+ 1 189.0459 2.07 | ||
| 191.0624 C10H8FN2O+ 1 191.0615 4.55 | ||
| 203.0623 C11H8FN2O+ 1 203.0615 3.65 | ||
| 203.075 C12H10FNO+ 1 203.0741 4.47 | ||
| 203.0985 C12H12FN2+ 1 203.0979 3.01 | ||
| 204.0701 C11H9FN2O+ 1 204.0693 3.72 | ||
| 205.0779 C11H10FN2O+ 1 205.0772 3.79 | ||
| 217.0781 C12H10FN2O+ 1 217.0772 4.2 | ||
| 218.0857 C12H11FN2O+ 1 218.085 3.35 | ||
| 219.0934 C12H12FN2O+ 1 219.0928 2.65 | ||
| 227.1051 C13H13N3O+ 1 227.1053 -0.89 | ||
| 231.0571 C12H8FN2O2+ 1 231.0564 3.1 | ||
| 231.0936 C13H12FN2O+ 1 231.0928 3.59 | ||
| 232.0894 C17H12O+ 2 232.0883 4.77 | ||
| 240.1141 C14H14N3O+ 3 240.1131 4.08 | ||
| 245.1094 C14H14FN2O+ 1 245.1085 3.62 | ||
| 268.1453 C13H19FN3O2+ 2 268.1456 -0.99 | ||
| 286.1363 C16H17FN3O+ 1 286.135 4.57 | ||
| 288.1516 C16H19FN3O+ 1 288.1507 3.38 | ||
| 294.1243 C14H17FN3O3+ 2 294.1248 -1.79 | ||
| 314.1308 C17H17FN3O2+ 1 314.1299 2.62 | ||
| 332.1414 C17H19FN3O3+ 1 332.1405 2.75 | ||
| PK$NUM_PEAK: 26 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 58.0652 1725.8 11 | ||
| 70.0653 9667.6 61 | ||
| 163.0674 2233.5 14 | ||
| 184.0641 1113.7 7 | ||
| 189.0463 1805 11 | ||
| 191.0624 7891.1 50 | ||
| 203.0623 16669 106 | ||
| 203.075 2046.2 13 | ||
| 203.0985 1373.5 8 | ||
| 204.0701 26974.9 172 | ||
| 205.0779 22603.4 144 | ||
| 217.0781 4948.5 31 | ||
| 218.0857 3463.1 22 | ||
| 219.0934 3395.9 21 | ||
| 227.1051 3492.5 22 | ||
| 231.0571 12404.4 79 | ||
| 231.0936 24572.1 157 | ||
| 232.0894 1585.6 10 | ||
| 240.1141 3426.7 21 | ||
| 245.1094 156132 999 | ||
| 268.1453 17949 114 | ||
| 286.1363 5718.4 36 | ||
| 288.1516 50315.4 321 | ||
| 294.1243 1431.9 9 | ||
| 314.1308 35199.6 225 | ||
| 332.1414 23883.3 152 | ||
| // |
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