ACCESSION: MSBNK-MSSJ-MSJ04162
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]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$NAME: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-4-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C30H60N4O4
CH$EXACT_MASS: 540.461440
CH$SMILES: [O-][N+](C)(C)CCCCCCNC(=O)CCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H60N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-28(35)31-25-18-19-26-33-30(37)23-22-29(36)32-24-17-14-15-20-27-34(2,3)38/h4-27H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)
CH$LINK: INCHIKEY
ANWOMDHGUJWLAV-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$FOCUSED_ION: PRECURSOR_M/Z 541.468717
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-5790000000-b416e94c5a52fc369aea
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
30.03357 16 [CH5N-H]+ 30.033825 0(8.48ppm) NC True
55.05394 43 [C4H10-3H]+ 55.054227 0(5.22ppm) CCCC True
57.06954 26 [C4H10-H]+ 57.069877 0(5.91ppm) CCCC True
58.06487 188 [C3H9N-H]+ 58.065124 0(4.38ppm) NCCC True
70.06479 15 [C4H11N-3H]+ 70.065126 0(4.79ppm) NCCCC True
71.08523 25 [C5H12-H]+ 71.085529 0(4.21ppm) CCCCC True
72.04408 15 [C3H7NO-H]+ 72.044391 0(4.32ppm) O=CNCC True
72.08049 102 [C4H11N-H]+ 72.080776 0(3.97ppm) NCCCC True
83.08520 53 [C6H14-3H]+ 83.085527 0(3.93ppm) CCCCCC True
84.04407 23 [C4H9NO-3H]+ 84.044389 0(3.8ppm) O=CNCCC True
85.10082 28 [C6H14-H]+ 85.101177 0(4.19ppm) CCCCCC True
97.10079 15 [C7H16-3H]+ 97.101175 0(3.96ppm) CCCCCCC True
98.09606 43 [C6H15N-3H]+ 98.096422 0(3.69ppm) NCCCCCC True
100.03900 278 [C4H7NO2-H]+ 100.039302 0(3.02ppm) O=CCCC(=O)N True
100.11169 84 [C6H15N-H]+ 100.112072 0(3.71ppm) NCCCCCC True
111.11642 15 [C8H18-3H]+ 111.11683 0(3.87ppm) CCCCCCCC True
112.03894 38 [C5H9NO2-3H]+ 112.039308 0(3.64ppm) O=CCCC(=O)NC True
114.12731 35 [C7H18N-2H]+ 114.127722 0(3.7ppm) CCCCCC[NH2+]C False
126.09091 15 [C7H15NO-3H]+ 126.091333 0(3.43ppm) O=CNCCCCCC True
126.12730 18 [C8H20N-4H]+ 126.127728 0(3.39ppm) CCCCCC[NH+](C)C False
128.14296 31 [C8H20N-2H]+ 128.143378 0(2.95ppm) CCCCCC[NH+](C)C False
140.07014 11 [C7H13NO2-3H]+ 140.070611 0.001(3.65ppm) O=CCCC(=O)NCCC True
153.10183 30 [C8H19N2O-6H]+ 153.102236 0(2.85ppm) O=CNCCCCCC[NH2+]C False
154.08587 104 [C8H15NO2-3H]+ 154.086252 0(2.28ppm) O=CCCC(=O)NCCCC True
154.12201 14 [C9H19NO-3H]+ 154.122644 0.001(4.18ppm) O=C(NCCCCCC)CC True
156.13777 12 [C9H19NO-H]+ 156.138294 0(3.16ppm) O=C(NCCCCCC)CC True
171.11233 69 [C8H16N2O2-H]+ 171.112812 0.001(2.99ppm) O=C(N)CCC(=O)NCCCC True
182.11714 212 [C10H19NO2-3H]+ 182.117563 0(2.54ppm) O=CCCC(=O)NCCCCCC True
211.20506 116 [C14H28O-H]+ 211.205646 0.001(2.59ppm) O=CCCCCCCCCCCCCC True
227.17491 17 [C12H24N2O2-H]+ 227.175403 0(2.22ppm) O=C(NCC)CCC(=O)NCCCCCC True
228.23155 83 [C14H29NO+H]+ 228.232191 0.001(2.59ppm) O=C(N)CCCCCCCCCCCCC True
282.27831 999 [C18H37NO-H]+ 282.279132 0.001(2.95ppm) O=C(NCCCC)CCCCCCCCCCCCC True
299.30495 31 [C18H38N2O+H]+ 299.305677 0.001(2.26ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
30.03357 1.971 16
43.05393 0.805 7
44.04919 0.646 5
55.05394 5.226 43
57.06954 3.152 26
58.06487 22.636 188
69.06955 0.954 8
70.06479 1.759 15
71.08523 2.951 25
72.04408 1.752 15
72.08049 12.329 102
81.06955 3.835 32
82.02841 0.907 8
83.08520 6.386 53
84.04407 2.735 23
84.08045 1.543 13
85.10082 3.415 28
95.08517 6.372 53
97.10079 1.790 15
98.09606 5.228 43
100.03900 33.432 278
100.11169 10.098 84
109.10078 4.073 34
111.11642 1.752 15
112.03894 4.551 38
112.11167 1.371 11
114.12731 4.210 35
123.11643 2.387 20
126.09091 1.831 15
126.12730 2.148 18
128.14296 3.747 31
137.13204 1.497 12
140.07014 1.276 11
153.10183 3.671 30
154.08587 12.491 104
154.12201 1.645 14
156.13777 1.464 12
171.11233 8.344 69
182.11714 25.497 212
211.20506 14.003 116
227.17491 2.077 17
228.23155 9.981 83
282.27831 120.265 999
299.30495 3.792 31
//
