ACCESSION: MSBNK-MSSJ-MSJ04174
RECORD_TITLE: 6-(4-{[5-(tetradecanoylamino)pentyl]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$NAME: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-5-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C31H62N4O4
CH$EXACT_MASS: 554.477090
CH$SMILES: [O-][N+](C)(C)CCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C31H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-22-29(36)32-26-19-16-20-27-34-31(38)24-23-30(37)33-25-18-14-15-21-28-35(2,3)39/h4-28H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)
CH$LINK: INCHIKEY
XULOUGQPJCXMFH-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$FOCUSED_ION: PRECURSOR_M/Z 555.484367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0111090000-61542dd732336b053cc6
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
86.09616 10 [C5H13N-H]+ 86.096424 0(3.06ppm) NCCCCC True
100.11177 10 [C6H15N-H]+ 100.112072 0(2.71ppm) NCCCCCC True
161.16459 14 [C8H20N2O+H]+ 161.164839 0(1.48ppm) [O-][N+](C)(C)CCCCCCN True
182.1173 43 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
185.12811 47 [C9H18N2O2-H]+ 185.128452 0(1.9ppm) O=C(N)CCC(=O)NCCCCC True
227.17507 13 [C12H24N2O2-H]+ 227.175403 0(1.33ppm) O=C(NCC)CCC(=O)NCCCCCC True
243.17001 15 [C12H24N2O3-H]+ 243.170322 0(1.32ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
284.23288 10 [C15H31N3O2-H]+ 284.233265 0(1.28ppm) O=C(NCCCCCN)CCC(=O)NCCCCCC True
296.29429 89 [C19H39NO-H]+ 296.294788 0(1.65ppm) O=C(NCCCCC)CCCCCCCCCCCCC True
313.3208 88 [C19H40N2O+H]+ 313.321333 0.001(1.7ppm) O=C(NCCCCCN)CCCCCCCCCCCCC True
345.28556 14 [C17H36N4O3+H]+ 345.286024 0(1.23ppm) O=C(NCCCCCN)CCC(=O)NCCCCCC[N+]([O-])(C)C True
395.32616 122 [C23H44N2O3-H]+ 395.326831 0.001(1.6ppm) O=CCCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC True
494.43076 27 [C29H57N3O3-H]+ 494.431629 0.001(1.68ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
537.47288 25 [C31H63N4O3-2H]+ 537.473792 0.001(1.66ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
555.48253 999 [C31H62N4O4+H]+ 555.484388 0.002(3.4ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
58.06485 2.80 6
86.09616 4.87 10
98.09615 4.25 9
100.03905 3.83 8
100.11177 4.70 10
114.12742 1.94 4
161.16459 6.34 14
168.10162 3.99 9
182.1173 19.89 43
185.12811 21.67 47
227.17507 5.82 13
243.17001 6.90 15
284.23288 4.86 10
296.29429 41.50 89
313.3208 40.79 88
345.28556 6.29 14
395.32616 56.55 122
476.42025 17.35 37
494.43076 12.42 27
537.47288 11.69 25
555.48253 464.09 999
//
