ACCESSION: MSBNK-MSSJ-MSJ04097
RECORD_TITLE: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-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$NAME: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-1-amine N-oxide
CH$NAME: AAO 13-2-2-5
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C27H54N4O4
CH$EXACT_MASS: 498.41449
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C27H54N4O4/c1-4-5-6-7-8-9-10-11-12-13-15-18-25(32)29-22-23-30-27(34)20-19-26(33)28-21-16-14-17-24-31(2,3)35/h4-24H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
CH$LINK: INCHIKEY
LROKWYMBZTUWFQ-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$FOCUSED_ION: PRECURSOR_M/Z 499.42177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-1690000000-3304d3c33c7fb6158713
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06476 37 [C3H9N-H]+ 58.065124 0(6.27ppm) NCCC True
69.06947 11 [C5H12-3H]+ 69.069879 0(5.92ppm) CCCCC True
84.08038 24 [C5H13N-3H]+ 84.080774 0(4.68ppm) NCCCCC True
86.09601 40 [C5H13N-H]+ 86.096424 0(4.81ppm) NCCCCC True
100.03891 121 [C4H7NO2-H]+ 100.039302 0(4.02ppm) O=CCCC(=O)N True
112.03887 20 [C5H9NO2-3H]+ 112.039308 0(3.64ppm) O=CCCC(=O)NC True
114.12726 11 [C7H18N-2H]+ 114.127722 0(3.7ppm) CCCCC[NH+](C)C False
126.05451 60 [C6H11NO2-3H]+ 126.054956 0(3.62ppm) O=CCCC(=O)NCC True
140.10649 13 [C8H17NO-3H]+ 140.106988 0(3.48ppm) O=C(NCCCCC)CC True
143.08101 101 [C6H12N2O2-H]+ 143.081501 0(3.5ppm) O=C(N)CCC(=O)NCC True
168.10147 281 [C9H17NO2-3H]+ 168.101907 0(2.42ppm) O=CCCC(=O)NCCCCC True
185.12793 31 [C9H18N2O2-H]+ 185.128452 0.001(2.98ppm) O=C(N)CCC(=O)NCCCCC True
210.15945 16 [C11H26N3O-6H]+ 210.160082 0.001(2.77ppm) O=C(NCCCCC[NH+](C)C)CCCN False
211.14356 13 [C11H22N2O2-3H]+ 211.144098 0(2.36ppm) O=C(NCC)CCC(=O)NCCCCC True
253.26317 11 [C16H36N2-3H]+ 253.263818 0.001(2.44ppm) NCCNCCCCCCCCCCCCCC True
254.24696 999 [C16H33NO-H]+ 254.247837 0.001(3.29ppm) O=C(NCC)CCCCCCCCCCCCC True
271.27370 11 [C16H34N2O+H]+ 271.274397 0.001(2.57ppm) O=C(NCCN)CCCCCCCCCCCCC True
353.27897 14 [C20H38N2O3-H]+ 353.279865 0.001(2.45ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
499.42051 19 [C27H54N4O4+H]+ 499.421797 0.001(2.6ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
41.03822 0.43 3
44.04910 0.67 4
57.06948 0.48 3
58.06476 6.20 37
69.06947 1.84 11
84.04400 1.29 8
84.08038 4.10 24
86.09601 6.64 40
95.08512 0.62 4
98.05961 0.77 5
98.09598 0.77 5
99.05486 0.82 5
100.03891 20.36 121
100.11159 0.68 4
112.03887 3.38 20
114.12726 1.82 11
125.07049 10.67 64
126.05451 10.14 60
140.10649 2.11 13
142.09702 2.59 15
143.08101 17.04 101
167.11743 1.44 9
168.10147 47.27 281
185.12793 5.29 31
210.15945 2.75 16
211.14356 2.20 13
228.17013 1.16 7
253.26317 1.92 11
254.24696 167.82 999
271.27370 1.85 11
353.27897 2.32 14
499.42051 3.13 19
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