ACCESSION: MSBNK-MSSJ-MSJ04111
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$NAME: AAO 13-2-2-4
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C26H52N4O4
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY
CTOHDANFGPLBHW-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$FOCUSED_ION: PRECURSOR_M/Z 485.406117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0960000000-2d3a3e2dbd49375e6a9d
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06492 11 [C3H9N-H]+ 58.065124 0(3.52ppm) NCCC True
72.08058 44 [C4H11N-H]+ 72.080776 0(2.72ppm) NCCCC True
84.04420 22 [C4H9NO-3H]+ 84.044389 0(2.25ppm) O=C(NCC)C True
98.05987 13 [C5H11NO-3H]+ 98.060037 0(1.7ppm) O=C(NCC)CC True
99.05512 16 [C4H10N2O-3H]+ 99.055292 0(1.73ppm) O=C(NCCN)C True
100.03914 227 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
112.03917 75 [C5H9NO2-3H]+ 112.039308 0(0.96ppm) O=CCCC(=O)NC True
125.07071 134 [C6H15N2O-6H]+ 125.07094 0(1.92ppm) O=CNCCCC[NH2+]C False
126.05484 49 [C6H11NO2-3H]+ 126.054956 0(1.24ppm) O=CCCC(=O)NCC True
126.09122 34 [C7H15NO-3H]+ 126.091333 0(1.05ppm) O=C(NCCCC)CC True
143.08139 77 [C6H12N2O2-H]+ 143.081501 0(0.7ppm) O=C(N)CCC(=O)NCC True
153.10213 14 [C8H19N2O-6H]+ 153.102236 0(0.89ppm) O=C(NCCCC[NH2+]C)CC False
154.08622 732 [C8H15NO2-3H]+ 154.086252 0(0.33ppm) O=CCCC(=O)NCCCC True
171.11270 59 [C8H16N2O2-H]+ 171.112812 0(0.65ppm) O=C(N)CCC(=O)NCCCC True
254.24769 999 [C16H33NO-H]+ 254.247837 0(0.54ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.05402 0.4023 7
58.06492 0.6404 11
70.06496 0.4077 7
72.04422 0.4005 7
72.08058 2.5942 44
84.04420 1.3043 22
98.05987 0.7425 13
99.05512 0.9304 16
100.03914 13.3485 227
112.03917 4.4106 75
125.07071 7.8558 134
126.05484 2.8814 49
126.09122 1.9962 34
142.09738 1.9877 34
143.08139 4.5197 77
153.10213 0.8195 14
154.08622 43.0488 732
171.11270 3.4566 59
254.24769 58.7492 999
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