ACCESSION: MSBNK-MSSJ-MSJ04069
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 11-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C26H52N4O4
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-12-13-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY
LAUJPLVJNSMKFS-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$FOCUSED_ION: PRECURSOR_M/Z 485.406117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-1690000000-6766f7d4ce86b25577e9
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
55.05383 14 [C4H10-3H]+ 55.054227 0(7.21ppm) CCCC True
58.06477 88 [C3H9N-H]+ 58.065124 0(6.1ppm) NCCC True
83.08506 29 [C6H14-3H]+ 83.085527 0(5.62ppm) CCCCCC True
98.09592 31 [C6H15N-3H]+ 98.096422 0(5.11ppm) NCCCCCC True
100.03883 139 [C4H7NO2-H]+ 100.039302 0(5.02ppm) O=CCCC(=O)N True
100.11152 53 [C6H15N-H]+ 100.112072 0.001(5.71ppm) NCCCCCC True
112.03878 16 [C5H9NO2-3H]+ 112.039308 0.001(4.53ppm) O=CCCC(=O)NC True
114.12715 21 [C7H18N-2H]+ 114.127722 0.001(4.58ppm) CCCCCC[NH2+]C False
126.05441 84 [C6H11NO2-3H]+ 126.054956 0.001(4.41ppm) O=CCCC(=O)NCC True
128.14279 14 [C8H20N-2H]+ 128.143378 0.001(4.51ppm) CCCCCC[NH+](C)C False
143.08090 143 [C6H12N2O2-H]+ 143.081501 0.001(4.2ppm) O=CCCC(=O)NCCN True
182.11691 233 [C10H19NO2-3H]+ 182.117563 0.001(3.64ppm) O=CCCC(=O)NCCCCCC True
224.17492 26 [C12H28N3O-6H]+ 224.175737 0.001(3.74ppm) O=C(NCCCCCC[NH+](C)C)CCCN False
226.21535 999 [C14H29NO-H]+ 226.216541 0.001(5.49ppm) O=C(NCC)CCCCCCCCCCC True
243.24216 25 [C14H30N2O+H]+ 243.243086 0.001(3.64ppm) O=C(NCCN)CCCCCCCCCCC True
325.24746 32 [C18H34N2O3-H]+ 325.248584 0.001(3.33ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCC True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
44.04909 3.0 7
55.05383 6.4 14
58.06477 38.9 88
83.08506 13.0 29
98.09592 13.7 31
100.03883 61.8 139
100.11152 23.4 53
112.03878 7.0 16
114.12715 9.1 21
125.07041 24.0 54
126.05441 37.1 84
128.14279 6.4 14
143.08090 63.2 143
182.11691 103.1 233
224.17492 11.4 26
226.21535 442.8 999
243.24216 11.2 25
325.24746 14.3 32
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