ACCESSION: MSBNK-MSSJ-MSJ04070
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-004i-2590000000-3c508d3a7abf529d411b
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
44.04910 21 [C2H7N-H]+ 44.049476 0(8.54ppm) NCC True
55.05385 39 [C4H10-3H]+ 55.054227 0(6.85ppm) CCCC True
57.06945 11 [C4H10-H]+ 57.069877 0(7.49ppm) CCCC True
58.06478 118 [C3H9N-H]+ 58.065124 0(5.93ppm) NCCC True
72.04396 18 [C3H7NO-H]+ 72.044391 0(5.99ppm) O=CNCC True
83.08506 30 [C6H14-3H]+ 83.085527 0(5.62ppm) CCCCCC True
84.04393 18 [C4H9NO-3H]+ 84.044389 0(5.46ppm) O=C(NCC)C True
98.05954 19 [C5H11NO-3H]+ 98.060037 0(5.07ppm) O=C(NCC)CC True
98.09591 21 [C6H15N-3H]+ 98.096422 0.001(5.22ppm) NCCCCCC True
100.03884 161 [C4H7NO2-H]+ 100.039302 0(5.02ppm) O=CCCC(=O)N True
100.11151 38 [C6H15N-H]+ 100.112072 0.001(5.71ppm) NCCCCCC True
112.03879 18 [C5H9NO2-3H]+ 112.039308 0.001(4.53ppm) O=CCCC(=O)NC True
114.12714 17 [C7H18N-2H]+ 114.127722 0.001(5.45ppm) CCCCC[NH+](C)C False
126.05442 116 [C6H11NO2-3H]+ 126.054956 0.001(4.41ppm) O=CCCC(=O)NCC True
143.08091 91 [C6H12N2O2-H]+ 143.081501 0.001(4.2ppm) O=C(N)CCC(=O)NCC True
182.11697 86 [C10H19NO2-3H]+ 182.117563 0.001(3.09ppm) O=CCCC(=O)NCCCCCC True
226.21553 999 [C14H29NO-H]+ 226.216541 0.001(4.6ppm) O=C(NCC)CCCCCCCCCCC True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
44.04910 6.6 21
55.05385 12.1 39
57.06945 3.5 11
58.06478 37.1 118
72.04396 5.7 18
81.06941 2.6 8
83.08506 9.4 30
84.04393 5.5 18
98.05954 5.8 19
98.09591 6.7 21
100.03884 50.5 161
100.11151 11.9 38
112.03879 5.6 18
114.12714 5.2 17
125.07043 25.0 80
126.05442 36.3 116
143.08091 28.5 91
182.11697 27.0 86
226.21553 313.2 999
//
