ACCESSION: MSBNK-MSSJ-MSJ04147
RECORD_TITLE: 6-(4-{[3-(tetradecanoylamino)propyl]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$NAME: 6-(4-{[3-(tetradecanoylamino)propyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-3-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C29H58N4O4
CH$EXACT_MASS: 526.445790
CH$SMILES: O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C29H58N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-20-27(34)31-24-19-25-32-29(36)22-21-28(35)30-23-17-14-15-18-26-33(2,3)37/h4-26H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY
OMYAINPKEMZLND-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$FOCUSED_ION: PRECURSOR_M/Z 527.453067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00or-0161090000-4dbdc4fc2770e734d316
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06471 15 [C3H9N-H]+ 58.065124 0(7.13ppm) NCCC True
98.09591 17 [C6H15N-3H]+ 98.096422 0.001(5.22ppm) NCCCCCC True
100.03880 15 [C4H7NO2-H]+ 100.039302 0(5.02ppm) O=CCCC(=O)N True
100.11156 23 [C6H15N-H]+ 100.112072 0(4.71ppm) NCCCCCC True
140.07001 22 [C7H13NO2-3H]+ 140.070611 0.001(4.36ppm) O=CCCC(=O)NCCC True
157.09649 20 [C7H14N2O2-H]+ 157.097156 0.001(4.18ppm) O=C(N)CCC(=O)NCCC True
161.16422 25 [C8H20N2O+H]+ 161.164839 0.001(3.96ppm) [O-][N+](C)(C)CCCCCCN True
182.11691 91 [C10H19NO2-3H]+ 182.117563 0.001(3.64ppm) O=CCCC(=O)NCCCCCC True
227.17456 18 [C12H24N2O2-H]+ 227.175403 0.001(3.54ppm) O=C(NCC)CCC(=O)NCCCCCC True
243.16956 27 [C12H24N2O3-H]+ 243.170322 0.001(2.97ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
256.20114 17 [C13H27N3O2-H]+ 256.201954 0.001(3.33ppm) O=C(NCCCN)CCC(=O)NCCCCCC True
268.26220 603 [C17H35NO-H]+ 268.263477 0.001(4.76ppm) O=C(NCCC)CCCCCCCCCCCCC True
285.28901 93 [C17H36N2O+H]+ 285.290052 0.001(3.69ppm) O=C(NCCCN)CCCCCCCCCCCCC True
317.25377 18 [C15H32N4O3+H]+ 317.254713 0.001(2.88ppm) O=C(NCCCN)CCC(=O)NCCCCCC[N+]([O-])(C)C True
367.29429 98 [C21H40N2O3-H]+ 367.29552 0.001(3.32ppm) O=CCCC(=O)NCCCNC(=O)CCCCCCCCCCCCC True
466.39864 45 [C27H53N3O3-H]+ 466.400318 0.002(3.47ppm) O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
509.44061 37 [C29H59N4O3-2H]+ 509.442511 0.002(3.75ppm) O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
527.45028 999 [C29H58N4O4+H]+ 527.453077 0.003(5.27ppm) O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.06471 8.56 15
98.09591 9.49 17
100.03880 8.47 15
100.11156 12.69 23
114.12716 4.87 9
128.14278 3.10 6
139.08598 3.93 7
140.07001 12.13 22
157.09649 11.01 20
161.16422 14.13 25
182.11691 50.82 91
227.17456 10.31 18
238.19050 5.13 9
243.16956 15.33 27
256.20114 9.39 17
266.24695 5.24 9
268.26220 338.11 603
285.28901 52.14 93
317.25377 10.17 18
367.29429 54.87 98
448.38818 29.76 53
466.39864 25.37 45
509.44061 20.49 37
527.45028 560.28 999
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