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Merge pull request #271 from MassBank/MSSJ_20241106
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added MSSJ records.
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meier-rene authored Nov 26, 2024
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30 changes: 30 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ04050.txt
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ACCESSION: MSBNK-MSSJ-MSJ04050
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS; ESI
DATE: 2023.02.09
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.
PUBLICATION: Atsushi Yamamoto, Naoji Tokai, Rie Kakehashi, Daisuke Saigusa, Mass Spectrometry, vol. 13, in press (2024).
COMMENT: This record was created by the financial supports of the Shin-MassBank project and the Mass Spectrometry Society of Japan.
COMMENT: Capillary Voltages were 5,500 V for the positive ion mode analyses and 4,500 V for the negative ion mode analyses.
CH$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C24H48N4O4
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-UHFFFAOYSA-N
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-0a4i-0000900000-e3ea01f1617c3552e8c6
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
457.37588 4016.26 999
458.37933 1188.60 296
459.38226 192.52 48
479.35823 84.55 21
//
34 changes: 34 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ04051.txt
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ACCESSION: MSBNK-MSSJ-MSJ04051
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 10 V
DATE: 2023.02.09
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.
PUBLICATION: Atsushi Yamamoto, Naoji Tokai, Rie Kakehashi, Daisuke Saigusa, Mass Spectrometry, vol. 13, in press (2024).
COMMENT: This record was created by the financial supports of the Shin-MassBank project and the Mass Spectrometry Society of Japan.
COMMENT: Capillary Voltages were 5,500 V for the positive ion mode analyses and 4,500 V for the negative ion mode analyses.
CH$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C24H48N4O4
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-UHFFFAOYSA-N
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: 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
MS$FOCUSED_ION: PRECURSOR_M/Z 457.374817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0000900000-9c743d040ec3e4c925d9
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
457.37338 999 [C24H48N4O4+H]+ 457.37483 0.001(3.13ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
457.37338 751.77 999
//
34 changes: 34 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ04052.txt
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ACCESSION: MSBNK-MSSJ-MSJ04052
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 20 V
DATE: 2023.02.09
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.
PUBLICATION: Atsushi Yamamoto, Naoji Tokai, Rie Kakehashi, Daisuke Saigusa, Mass Spectrometry, vol. 13, in press (2024).
COMMENT: This record was created by the financial supports of the Shin-MassBank project and the Mass Spectrometry Society of Japan.
COMMENT: Capillary Voltages were 5,500 V for the positive ion mode analyses and 4,500 V for the negative ion mode analyses.
CH$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C24H48N4O4
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-UHFFFAOYSA-N
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: 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
MS$FOCUSED_ION: PRECURSOR_M/Z 457.374817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0000900000-d44326d0a886a9885b2f
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
457.37353 999 [C24H48N4O4+H]+ 457.37483 0.001(2.91ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
457.37353 717.86 999
//
54 changes: 54 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ04053.txt
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ACCESSION: MSBNK-MSSJ-MSJ04053
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 30 V
DATE: 2023.02.09
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.
PUBLICATION: Atsushi Yamamoto, Naoji Tokai, Rie Kakehashi, Daisuke Saigusa, Mass Spectrometry, vol. 13, in press (2024).
COMMENT: This record was created by the financial supports of the Shin-MassBank project and the Mass Spectrometry Society of Japan.
COMMENT: Capillary Voltages were 5,500 V for the positive ion mode analyses and 4,500 V for the negative ion mode analyses.
CH$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C24H48N4O4
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-UHFFFAOYSA-N
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: 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
MS$FOCUSED_ION: PRECURSOR_M/Z 457.374817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0100900000-e95203855d7f4ebfa66b
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
161.16465 12 [C8H20N2O+H]+ 161.164839 0(0.86ppm) [O-][N+](C)(C)CCCCCCN True
182.11737 31 [C10H19NO2-3H]+ 182.117563 0(0.89ppm) O=CCCC(=O)NCCCCCC True
198.18499 58 [C12H25NO-H]+ 198.185245 0(1.24ppm) O=C(NCC)CCCCCCCCC True
215.21152 25 [C12H26N2O+H]+ 215.21179 0(1.35ppm) O=C(NCCN)CCCCCCCCC True
243.17018 18 [C12H24N2O3-H]+ 243.170322 0(0.5ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
297.21709 47 [C16H30N2O3-H]+ 297.217273 0(0.58ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCC True
396.32179 29 [C22H43N3O3-H]+ 396.322071 0(0.68ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC True
439.36402 24 [C24H49N4O3-2H]+ 439.364264 0(0.6ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
457.37369 999 [C24H48N4O4+H]+ 457.37483 0.001(2.47ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
98.09619 4.07 6
100.11179 3.89 6
143.08132 6.52 10
161.16465 7.63 12
182.11737 20.46 31
198.18499 38.38 58
215.21152 16.54 25
243.17018 11.59 18
297.21709 30.87 47
378.31133 14.74 22
396.32179 19.40 29
439.36402 15.84 24
457.37369 658.48 999
//
80 changes: 80 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ04054.txt
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ACCESSION: MSBNK-MSSJ-MSJ04054
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 40 V
DATE: 2023.02.09
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.
PUBLICATION: Atsushi Yamamoto, Naoji Tokai, Rie Kakehashi, Daisuke Saigusa, Mass Spectrometry, vol. 13, in press (2024).
COMMENT: This record was created by the financial supports of the Shin-MassBank project and the Mass Spectrometry Society of Japan.
COMMENT: Capillary Voltages were 5,500 V for the positive ion mode analyses and 4,500 V for the negative ion mode analyses.
CH$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C24H48N4O4
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-UHFFFAOYSA-N
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: 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
MS$FOCUSED_ION: PRECURSOR_M/Z 457.374817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052b-0920300000-976f9541d8d5258028a4
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06487 71 [C3H9N-H]+ 58.065124 0(4.38ppm) NCCC True
83.08522 21 [C6H14-3H]+ 83.085527 0(3.69ppm) CCCCCC True
98.09615 50 [C6H15N-3H]+ 98.096422 0(2.77ppm) NCCCCCC True
100.03906 90 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
100.11176 70 [C6H15N-H]+ 100.112072 0(2.71ppm) NCCCCCC True
114.12743 27 [C7H18N-2H]+ 114.127722 0(2.82ppm) CCCCC[NH+](C)C False
126.05471 47 [C6H11NO2-3H]+ 126.054956 0(2.03ppm) O=CCCC(=O)NCC True
128.14307 16 [C8H20N-2H]+ 128.143378 0(2.17ppm) CCCCCC[NH+](C)C False
143.08126 174 [C6H12N2O2-H]+ 143.081501 0(1.4ppm) O=C(N)CCC(=O)NCC True
161.16460 42 [C8H20N2O+H]+ 161.164839 0(1.48ppm) [O-][N+](C)(C)CCCCCCN True
182.11730 406 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
197.20084 30 [C12H28N2-3H]+ 197.201227 0(2.16ppm) NCCNCCCCCCCCCC True
198.18486 999 [C12H25NO-H]+ 198.185245 0(1.74ppm) O=C(NCC)CCCCCCCCC True
215.21143 127 [C12H26N2O+H]+ 215.21179 0(1.81ppm) O=C(NCCN)CCCCCCCCC True
224.17549 62 [C12H28N3O-6H]+ 224.175737 0(1.06ppm) O=C(NCCCCCC[NH+](C)C)CCCN False
225.15950 25 [C12H24N2O2-3H]+ 225.159753 0(1.12ppm) O=C(NCC)CCC(=O)NCCCCCC True
227.17520 27 [C12H24N2O2-H]+ 227.175403 0(0.89ppm) O=C(NCC)CCC(=O)NCCCCCC True
242.18610 30 [C12H25N3O2-H]+ 242.186298 0(0.82ppm) O=C(NCCN)CCC(=O)NCCCCCC True
243.17009 47 [C12H24N2O3-H]+ 243.170322 0(0.91ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
297.21699 217 [C16H30N2O3-H]+ 297.217273 0(0.92ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCC True
396.32161 60 [C22H43N3O3-H]+ 396.322071 0(1.19ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC True
439.36379 43 [C24H49N4O3-2H]+ 439.364264 0(1.06ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
457.37432 806 [C24H48N4O4+H]+ 457.37483 0.001(1.16ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.06487 10.81 71
83.08522 3.17 21
98.09615 7.61 50
100.03906 13.63 90
100.11176 10.54 70
114.12743 4.03 27
125.07067 5.58 37
126.05471 7.16 47
128.14307 2.41 16
143.08126 26.38 174
161.16460 6.31 42
182.11730 61.33 406
197.20084 4.49 30
198.18486 151.03 999
215.21143 19.27 127
224.17549 9.39 62
225.15950 3.75 25
227.17520 4.04 27
242.18610 4.46 30
243.17009 7.14 47
297.21699 32.83 217
378.31119 10.74 71
396.32161 9.04 60
439.36379 6.55 43
457.37432 121.89 806
//
60 changes: 60 additions & 0 deletions MSSJ/MSBNK-MSSJ-MSJ04055.txt
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ACCESSION: MSBNK-MSSJ-MSJ04055
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 50 V
DATE: 2023.02.09
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.
PUBLICATION: Atsushi Yamamoto, Naoji Tokai, Rie Kakehashi, Daisuke Saigusa, Mass Spectrometry, vol. 13, in press (2024).
COMMENT: This record was created by the financial supports of the Shin-MassBank project and the Mass Spectrometry Society of Japan.
COMMENT: Capillary Voltages were 5,500 V for the positive ion mode analyses and 4,500 V for the negative ion mode analyses.
CH$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C24H48N4O4
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-UHFFFAOYSA-N
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: 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
MS$FOCUSED_ION: PRECURSOR_M/Z 457.374817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-934fe73a414b1d2b187f
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
55.05391 20 [C4H10-3H]+ 55.054227 0(5.76ppm) CCCC True
58.06487 91 [C3H9N-H]+ 58.065124 0(4.38ppm) NCCC True
83.08521 29 [C6H14-3H]+ 83.085527 0(3.81ppm) CCCCCC True
84.04408 10 [C4H9NO-3H]+ 84.044389 0(3.68ppm) O=C(NCC)C True
98.09611 26 [C6H15N-3H]+ 98.096422 0(3.18ppm) NCCCCCC True
100.03904 148 [C4H7NO2-H]+ 100.039302 0(3.02ppm) O=CCCC(=O)N True
100.11175 46 [C6H15N-H]+ 100.112072 0(3.71ppm) NCCCCCC True
112.03902 17 [C5H9NO2-3H]+ 112.039308 0(2.75ppm) O=CCCC(=O)NC True
114.12739 18 [C7H18N-2H]+ 114.127722 0(2.82ppm) CCCCC[NH+](C)C False
126.05472 90 [C6H11NO2-3H]+ 126.054956 0(2.03ppm) O=CCCC(=O)NCC True
143.08124 127 [C6H12N2O2-H]+ 143.081501 0(2.1ppm) O=C(N)CCC(=O)NCC True
182.11727 179 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
198.18483 999 [C12H25NO-H]+ 198.185245 0(2.25ppm) O=C(NCC)CCCCCCCCC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
44.04917 1.30 9
55.05391 2.84 20
58.06487 13.09 91
83.08521 4.12 29
84.04408 1.47 10
98.09611 3.68 26
100.03904 21.40 148
100.11175 6.65 46
112.03902 2.43 17
114.12739 2.61 18
125.07066 8.36 58
126.05472 13.05 90
143.08124 18.28 127
182.11727 25.84 179
198.18483 144.07 999
//
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