ACCESSION: MSBNK-MSSJ-MSJ04161
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]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$NAME: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 541.468717
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1490010000-80f4513de1d2cb460699
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06493 67 [C3H9N-H]+ 58.065124 0(3.34ppm) NCCC True
72.08057 32 [C4H11N-H]+ 72.080776 0(2.86ppm) NCCCC True
83.08529 18 [C6H14-3H]+ 83.085527 0(2.85ppm) CCCCCC True
98.09618 32 [C6H15N-3H]+ 98.096422 0(2.46ppm) NCCCCCC True
100.03909 89 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
100.11180 54 [C6H15N-H]+ 100.112072 0(2.71ppm) NCCCCCC True
112.03906 11 [C5H9NO2-3H]+ 112.039308 0(1.86ppm) O=CCCC(=O)NC True
114.12746 22 [C7H18N-2H]+ 114.127722 0(1.95ppm) CCCCC[NH+](C)C False
126.12743 11 [C8H20N-4H]+ 126.127728 0(2.6ppm) CCCCCC[NH+](C)C False
128.14308 19 [C8H20N-2H]+ 128.143378 0(2.17ppm) CCCCCC[NH+](C)C False
153.10199 13 [C8H19N2O-6H]+ 153.102236 0(1.54ppm) O=CNCCCCCC[NH2+]C False
154.08602 56 [C8H15NO2-3H]+ 154.086252 0(1.63ppm) O=CCCC(=O)NCCCC True
161.16458 22 [C8H20N2O+H]+ 161.164839 0(1.48ppm) [O-][N+](C)(C)CCCCCCN True
171.11257 92 [C8H16N2O2-H]+ 171.112812 0(1.24ppm) O=C(N)CCC(=O)NCCCC True
182.11729 215 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
211.20522 54 [C14H28O-H]+ 211.205646 0(2.11ppm) O=CCCCCCCCCCCCCC True
227.17511 30 [C12H24N2O2-H]+ 227.175403 0(1.33ppm) O=C(NCC)CCC(=O)NCCCCCC True
243.17004 19 [C12H24N2O3-H]+ 243.170322 0(1.32ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
282.27840 999 [C18H37NO-H]+ 282.279132 0.001(2.59ppm) O=C(NCCCC)CCCCCCCCCCCCC True
299.30527 123 [C18H38N2O+H]+ 299.305677 0(1.26ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
381.31058 108 [C22H42N2O3-H]+ 381.311176 0.001(1.51ppm) O=CCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC True
541.46767 255 [C30H60N4O4+H]+ 541.468702 0.001(1.85ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.06493 17.59 67
72.08057 8.39 32
83.08529 4.88 18
95.08527 2.52 10
98.09618 8.36 32
100.03909 23.42 89
100.11180 14.20 54
112.03906 2.85 11
114.12746 5.73 22
126.12743 2.94 11
128.14308 4.94 19
153.10199 3.49 13
154.08602 14.84 56
161.16458 5.78 22
171.11257 24.15 92
182.11729 56.61 215
211.20522 14.30 54
227.17511 7.99 30
243.17004 5.02 19
282.27840 263.53 999
299.30527 32.47 123
381.31058 28.59 108
462.40469 14.94 57
541.46767 67.21 255
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