ACCESSION: MSBNK-MSSJ-MSJ04112
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$NAME: AAO 13-2-2-4
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C26H52N4O4
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY
CTOHDANFGPLBHW-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$SPLASH: splash10-0udi-2960000000-6ce0209b17f9498a42aa
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
44.04923 20 [C2H7N-H]+ 44.049476 0(5.59ppm) NCC True
55.05401 23 [C4H10-3H]+ 55.054227 0(3.95ppm) CCCC True
57.06962 17 [C4H10-H]+ 57.069877 0(4.51ppm) CCCC True
58.06491 19 [C3H9N-H]+ 58.065124 0(3.69ppm) NCCC True
70.06495 10 [C4H11N-3H]+ 70.065126 0(2.51ppm) NCCCC True
71.08529 12 [C5H12-H]+ 71.085529 0(3.36ppm) CCCCC True
72.04420 20 [C3H7NO-H]+ 72.044391 0(2.66ppm) O=CNCC True
72.08056 45 [C4H11N-H]+ 72.080776 0(2.99ppm) NCCCC True
84.04421 56 [C4H9NO-3H]+ 84.044389 0(2.13ppm) O=C(NCC)C True
98.05983 43 [C5H11NO-3H]+ 98.060037 0(2.11ppm) O=C(NCC)CC True
100.03914 311 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
112.03914 101 [C5H9NO2-3H]+ 112.039308 0(1.86ppm) O=CCCC(=O)NC True
125.07067 228 [C6H15N2O-6H]+ 125.07094 0(1.92ppm) O=CNCCCC[NH2+]C False
126.05482 87 [C6H11NO2-3H]+ 126.054956 0(1.24ppm) O=CCCC(=O)NCC True
126.09118 94 [C7H15NO-3H]+ 126.091333 0(1.05ppm) O=C(NCCCC)CC True
143.08134 55 [C6H12N2O2-H]+ 143.081501 0(1.4ppm) O=C(N)CCC(=O)NCC True
153.10210 14 [C8H19N2O-6H]+ 153.102236 0(0.89ppm) O=C(NCCCC[NH2+]C)CC False
154.08618 493 [C8H15NO2-3H]+ 154.086252 0(0.33ppm) O=CCCC(=O)NCCCC True
171.11268 31 [C8H16N2O2-H]+ 171.112812 0(0.65ppm) O=C(N)CCC(=O)NCCCC True
254.24757 999 [C16H33NO-H]+ 254.247837 0(0.93ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
41.03835 0.779 6
43.05397 1.210 10
44.04923 2.506 20
55.05401 2.848 23
57.06962 2.163 17
58.06491 2.401 19
70.06495 1.273 10
71.08529 1.454 12
72.04420 2.496 20
72.08056 5.583 45
81.06971 0.960 8
82.02850 1.146 9
84.04421 6.996 56
85.10095 1.119 9
95.08533 1.550 12
98.05983 5.387 43
98.09621 0.865 7
99.05509 3.802 31
100.03914 38.703 311
112.03914 12.533 101
125.07067 28.380 228
126.05482 10.831 87
126.09118 11.663 94
142.09738 2.168 17
143.08134 6.833 55
153.10210 1.683 14
154.08618 61.403 493
171.11268 3.860 31
254.24757 124.306 999
//
