ACCESSION: MSBNK-MSSJ-MSJ04175
RECORD_TITLE: 6-(4-{[5-(tetradecanoylamino)pentyl]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$NAME: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 555.484367
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052b-3974150000-b97aaf8e3a0367eed7e5
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
55.05415 11 [C4H10-3H]+ 55.054227 0(1.4ppm) CCCC True
58.06508 140 [C3H9N-H]+ 58.065124 0(0.76ppm) NCCC True
83.08549 36 [C6H14-3H]+ 83.085527 0(0.44ppm) CCCCCC True
86.09646 248 [C5H13N-H]+ 86.096424 0(0.42ppm) NCCCCC True
98.09645 77 [C6H15N-3H]+ 98.096422 0(0.29ppm) NCCCCCC True
100.03936 195 [C4H7NO2-H]+ 100.039302 0(0.97ppm) O=CCCC(=O)N True
100.11206 114 [C6H15N-H]+ 100.112072 0(0.28ppm) NCCCCCC True
103.12296 16 [C5H14N2+H]+ 103.122976 0(0.23ppm) NCCCCCN True
112.03937 21 [C5H9NO2-3H]+ 112.039308 0(0.82ppm) O=CCCC(=O)NC True
112.11210 16 [C7H18N-4H]+ 112.112072 0(0.25ppm) CCCCC[NH+](C)C False
114.12769 46 [C7H18N-2H]+ 114.127722 0(0.19ppm) CCCCC[NH+](C)C False
126.12776 25 [C8H20N-4H]+ 126.127728 0(0.57ppm) CCCCCC[NH+](C)C False
128.14342 43 [C8H20N-2H]+ 128.143378 0(0.17ppm) CCCCCC[NH+](C)C False
130.12266 10 [C7H17NO-H]+ 130.122638 0(0.47ppm) [O-][N+](C)(C)CCCCC True
156.13837 10 [C9H19NO-H]+ 156.138294 0(0.68ppm) O=C(NCCCCCC)CC True
157.13365 12 [C8H18N2O-H]+ 157.133533 0(1.06ppm) O=C(NCCCCCN)CC True
161.16500 55 [C8H20N2O+H]+ 161.164839 0(1ppm) [O-][N+](C)(C)CCCCCCN True
167.11805 16 [C9H21N2O-6H]+ 167.117891 0(1.25ppm) O=C(NCCCCCC[NH2+]C)C False
168.10203 116 [C9H17NO2-3H]+ 168.101907 0(0.55ppm) O=CCCC(=O)NCCCCC True
182.11770 515 [C10H19NO2-3H]+ 182.117563 0(0.75ppm) O=CCCC(=O)NCCCCCC True
185.12859 421 [C9H18N2O2-H]+ 185.128452 0(0.8ppm) O=C(N)CCC(=O)NCCCCC True
199.18063 16 [C11H26N2O-3H]+ 199.18049 0(0.55ppm) [O-][N+](C)(C)CCCCCCNCCC True
211.14435 12 [C11H22N2O2-3H]+ 211.144098 0(0.96ppm) O=C(NC)CCC(=O)NCCCCCC True
211.20570 118 [C14H28O-H]+ 211.205646 0(0.25ppm) O=CCCCCCCCCCCCCC True
213.15997 21 [C11H22N2O2-H]+ 213.159748 0(1.18ppm) O=C(NC)CCC(=O)NCCCCCC True
225.16002 11 [C12H24N2O2-3H]+ 225.159753 0(1.1ppm) O=C(NCC)CCC(=O)NCCCCCC True
227.17564 76 [C12H24N2O2-H]+ 227.175403 0(0.87ppm) O=C(NCC)CCC(=O)NCCCCCC True
228.14712 12 [C11H22N2O3-2H]+ 228.146842 0(1.13ppm) O=CCCC(=O)NCCCCCC[NH+]([O-])C False
228.23230 43 [C14H29NO+H]+ 228.232191 0(0.48ppm) O=C(N)CCCCCCCCCCCCC True
243.17061 46 [C12H24N2O3-H]+ 243.170322 0(1.14ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
284.23347 48 [C15H31N3O2-H]+ 284.233265 0(0.83ppm) O=C(NCCCCCN)CCC(=O)NCCCCCC True
296.29493 999 [C19H39NO-H]+ 296.294788 0(0.38ppm) O=C(NCCCCC)CCCCCCCCCCCCC True
313.32145 423 [C19H40N2O+H]+ 313.321333 0(0.21ppm) O=C(NCCCCCN)CCCCCCCCCCCCC True
345.28641 40 [C17H36N4O3+H]+ 345.286024 0(1.09ppm) O=C(NCCCCCN)CCC(=O)NCCCCCC[N+]([O-])(C)C True
395.32704 344 [C23H44N2O3-H]+ 395.326831 0(0.43ppm) O=CCCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC True
494.43169 58 [C29H57N3O3-H]+ 494.431629 0(0.14ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
537.47383 53 [C31H63N4O3-2H]+ 537.473792 0(0.02ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
555.48438 938 [C31H62N4O4+H]+ 555.484388 0(0.02ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
30.03371 0.526 6
55.05415 0.927 11
57.06977 0.457 5
58.06508 11.901 140
69.06983 0.766 9
71.08544 0.494 6
81.06989 1.04 12
83.08549 3.098 36
84.04437 0.601 7
84.08076 2.461 29
85.10112 0.708 8
86.09646 21.168 248
95.08551 1.463 17
97.10115 0.543 6
98.09645 6.524 77
100.03936 16.67 195
100.07571 0.602 7
100.11206 9.731 114
103.12296 1.387 16
109.10114 1.075 13
111.11681 0.601 7
112.03937 1.754 21
112.11210 1.399 16
114.12769 3.951 46
123.11683 0.737 9
126.12776 2.132 25
128.14342 3.633 43
130.12266 0.879 10
140.10709 0.719 8
156.13837 0.895 10
157.13365 1.031 12
161.16500 4.67 55
167.11805 1.394 16
168.10203 9.932 116
171.14931 0.777 9
182.11770 43.909 515
184.14443 3.293 39
185.12859 35.877 421
186.11265 2.707 32
199.18063 1.388 16
211.14435 1.008 12
211.20570 10.022 118
213.15997 1.777 21
225.16002 0.936 11
227.17564 6.465 76
228.14712 1.001 12
228.23230 3.676 43
243.17061 3.923 46
284.23347 4.11 48
294.27924 1.315 15
296.29493 85.184 999
313.32145 36.03 423
345.28641 3.414 40
395.32704 29.296 344
476.42125 14.179 166
494.43169 4.932 58
537.47383 4.489 53
555.48438 79.972 938
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