ACCESSION: MSBNK-MSSJ-MSJ04176
RECORD_TITLE: 6-(4-{[5-(tetradecanoylamino)pentyl]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$NAME: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 555.484367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f81-6930000000-71cac3b1f3d9184591f3
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
30.03375 34 [CH5N-H]+ 30.033825 0(2.48ppm) NC True
41.03853 20 [C3H8-3H]+ 41.038575 0(1.11ppm) CCC True
43.05414 16 [C3H8-H]+ 43.054226 0(1.99ppm) CCC True
55.05419 103 [C4H10-3H]+ 55.054227 0(0.68ppm) CCCC True
57.06983 55 [C4H10-H]+ 57.069877 0(0.83ppm) CCCC True
58.06514 510 [C3H9N-H]+ 58.065124 0(0.27ppm) NCCC True
69.06990 75 [C5H12-3H]+ 69.069879 0(0.31ppm) CCCCC True
71.08549 50 [C5H12-H]+ 71.085529 0(0.55ppm) CCCCC True
72.04439 35 [C3H7NO-H]+ 72.044391 0(0.02ppm) O=C(N)CC True
83.08553 143 [C6H14-3H]+ 83.085527 0(0.04ppm) CCCCCC True
84.04442 58 [C4H9NO-3H]+ 84.044389 0(0.37ppm) O=C(NC)CC True
86.09652 899 [C5H13N-H]+ 86.096424 0(1.12ppm) NCCCCC True
97.10118 29 [C7H16-3H]+ 97.101175 0(0.05ppm) CCCCCCC True
98.09651 139 [C6H15N-3H]+ 98.096422 0(0.9ppm) NCCCCCC True
100.03943 874 [C4H7NO2-H]+ 100.039302 0(0.97ppm) O=CCCC(=O)N True
100.07576 29 [C5H13NO-3H]+ 100.075693 0(1.07ppm) [O-][NH+](C)CCCC True
100.11210 247 [C6H15N-H]+ 100.112072 0(0.28ppm) NCCCCCC True
103.12301 31 [C5H14N2+H]+ 103.122976 0(0.23ppm) NCCCCCN True
111.11692 28 [C8H18-3H]+ 111.11683 0(0.63ppm) CCCCCCCC True
112.03942 100 [C5H9NO2-3H]+ 112.039308 0(0.82ppm) O=CCCC(=O)NC True
112.11214 36 [C7H18N-4H]+ 112.112072 0(0.25ppm) CCCCC[NH+](C)C False
114.09141 14 [C6H13NO-H]+ 114.091343 0(0.5ppm) O=CNCCCCC True
114.12773 101 [C7H18N-2H]+ 114.127722 0(0.19ppm) CCCCC[NH+](C)C False
126.12782 56 [C8H20N-4H]+ 126.127728 0(0.57ppm) CCCCCC[NH+](C)C False
128.10706 17 [C7H17NO-3H]+ 128.106988 0(0.87ppm) [O-][NH+](C)CCCCCC True
128.14348 94 [C8H20N-2H]+ 128.143378 0(0.95ppm) CCCCCC[NH+](C)C False
140.07075 26 [C7H13NO2-3H]+ 140.070611 0(1.35ppm) O=CCCC(=O)NCCC True
140.10713 30 [C8H17NO-3H]+ 140.106988 0(0.8ppm) O=C(NCCCCC)CC True
154.12280 39 [C9H19NO-3H]+ 154.122644 0(1.01ppm) O=C(NCCCCCC)CC True
156.13837 30 [C9H19NO-H]+ 156.138294 0(0.68ppm) O=C(NCCCCCC)CC True
157.13367 34 [C8H18N2O-H]+ 157.133533 0(1.06ppm) O=C(NCCCCCN)CC True
161.16503 32 [C8H20N2O+H]+ 161.164839 0(1ppm) [O-][N+](C)(C)CCCCCCN True
167.11810 59 [C9H21N2O-6H]+ 167.117891 0(1.25ppm) O=C(NCCCCCC[NH2+]C)C False
168.10211 252 [C9H17NO2-3H]+ 168.101907 0(1.15ppm) O=CCCC(=O)NCCCCC True
181.13374 22 [C10H23N2O-6H]+ 181.133531 0(0.93ppm) O=C(NCCCCCC[NH2+]C)CC False
182.11776 734 [C10H19NO2-3H]+ 182.117563 0(1.3ppm) O=CCCC(=O)NCCCCCC True
185.12862 476 [C9H18N2O2-H]+ 185.128452 0(0.8ppm) O=CCCC(=O)NCCCCCN True
211.20578 251 [C14H28O-H]+ 211.205646 0(0.73ppm) O=CCCCCCCCCCCCCC True
227.17573 60 [C12H24N2O2-H]+ 227.175403 0(1.31ppm) O=C(NCC)CCC(=O)NCCCCCC True
228.23231 268 [C14H29NO+H]+ 228.232191 0(0.48ppm) O=C(N)CCCCCCCCCCCCC True
296.29502 999 [C19H39NO-H]+ 296.294788 0(0.72ppm) O=C(NCCCCC)CCCCCCCCCCCCC True
313.32151 203 [C19H40N2O+H]+ 313.321333 0(0.53ppm) O=C(NCCCCCN)CCCCCCCCCCCCC True
395.32705 70 [C23H44N2O3-H]+ 395.326831 0(0.68ppm) O=CCCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC True
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
30.03375 1.523 34
41.03853 0.922 20
42.03375 0.576 13
43.05414 0.704 16
44.04940 0.7 15
46.06505 0.388 9
55.05419 4.631 103
57.06983 2.477 55
58.06514 23.041 510
67.05419 0.516 11
69.06990 3.397 75
71.08549 2.247 50
72.04439 1.567 35
81.06993 3.125 69
82.02875 0.897 20
83.08553 6.438 143
84.04442 2.632 58
84.08081 4.061 90
85.10117 2.557 57
86.09652 40.609 899
95.08556 4.755 105
97.10118 1.289 29
98.09651 6.261 139
100.03943 39.473 874
100.07576 1.291 29
100.11210 11.134 247
103.12301 1.379 31
109.10121 2.949 65
111.11692 1.244 28
112.03942 4.5 100
112.11214 1.608 36
114.09141 0.645 14
114.12773 4.563 101
123.11687 1.712 38
126.12782 2.521 56
128.10706 0.757 17
128.14348 4.232 94
137.13260 1.035 23
140.07075 1.16 26
140.10713 1.371 30
154.12280 1.761 39
156.13837 1.353 30
157.13367 1.514 34
161.16503 1.465 32
167.11810 2.675 59
168.10211 11.362 252
181.13374 0.991 22
182.11776 33.157 734
184.14444 3.906 86
185.12862 21.476 476
211.20578 11.355 251
227.17573 2.731 60
228.23231 12.121 268
296.29502 45.118 999
313.32151 9.183 203
395.32705 3.142 70
476.42119 3.31 73
//
