ACCESSION: MSBNK-MSSJ-MSJ04160
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0006-0131090000-6def6cd84d450c15206f
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
98.09615 12 [C6H15N-3H]+ 98.096422 0(2.77ppm) NCCCCCC True
100.03904 11 [C4H7NO2-H]+ 100.039302 0(3.02ppm) O=CCCC(=O)N True
100.11179 15 [C6H15N-H]+ 100.112072 0(2.71ppm) NCCCCCC True
154.08598 12 [C8H15NO2-3H]+ 154.086252 0(1.63ppm) O=CCCC(=O)NCCCC True
161.16456 18 [C8H20N2O+H]+ 161.164839 0(1.48ppm) [O-][N+](C)(C)CCCCCCN True
171.11253 32 [C8H16N2O2-H]+ 171.112812 0(1.82ppm) O=C(N)CCC(=O)NCCCC True
182.11727 60 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
227.17507 17 [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
270.21725 14 [C14H29N3O2-H]+ 270.217609 0(1.14ppm) O=C(NCCCCN)CCC(=O)NCCCCCC True
282.27852 280 [C18H37NO-H]+ 282.279132 0.001(2.24ppm) O=C(NCCCC)CCCCCCCCCCCCC True
299.30519 98 [C18H38N2O+H]+ 299.305677 0(1.59ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
331.26995 17 [C16H34N4O3+H]+ 331.270368 0(1.11ppm) O=C(NCCCCN)CCC(=O)NCCCCCC[N+]([O-])(C)C True
381.31049 136 [C22H42N2O3-H]+ 381.311176 0.001(1.77ppm) O=CCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC True
480.41505 36 [C28H55N3O3-H]+ 480.415973 0.001(2.03ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
523.45714 28 [C30H61N4O3-2H]+ 523.458167 0.001(1.85ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
541.46672 999 [C30H60N4O4+H]+ 541.468702 0.002(3.7ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.06488 4.65 10
98.09615 5.70 12
100.03904 5.62 11
100.11179 7.33 15
114.12743 2.99 6
154.08598 5.89 12
161.16456 8.86 18
171.11253 15.87 32
182.11727 29.21 60
227.17507 8.09 17
243.17004 9.42 19
270.21725 6.76 14
282.27852 136.91 280
299.30519 47.85 98
331.26995 8.49 17
381.31049 66.32 136
462.40456 22.97 47
480.41505 17.86 36
523.45714 13.78 28
541.46672 488.84 999
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