ACCESSION: MSBNK-MSSJ-MSJ04084
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C28H56N4O4
CH$EXACT_MASS: 512.43014
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C28H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-26(33)30-23-24-31-28(35)21-20-27(34)29-22-17-14-15-18-25-32(2,3)36/h4-25H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
CH$LINK: INCHIKEY
HKHAONIZDAFOSP-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$FOCUSED_ION: PRECURSOR_M/Z 513.437417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-2490000000-f9fe3479484ad8c84ecd
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
44.04913 15 [C2H7N-H]+ 44.049476 0(7.86ppm) NCC True
55.05388 27 [C4H10-3H]+ 55.054227 0(6.31ppm) CCCC True
58.06480 96 [C3H9N-H]+ 58.065124 0(5.58ppm) NCCC True
83.08517 23 [C6H14-3H]+ 83.085527 0(4.29ppm) CCCCCC True
84.04403 12 [C4H9NO-3H]+ 84.044389 0(4.27ppm) O=C(NCC)C True
98.05967 14 [C5H11NO-3H]+ 98.060037 0(3.74ppm) O=C(NCC)CC True
98.09606 19 [C6H15N-3H]+ 98.096422 0(3.69ppm) NCCCCCC True
100.03896 135 [C4H7NO2-H]+ 100.039302 0(3.02ppm) O=CCCC(=O)N True
100.11168 36 [C6H15N-H]+ 100.112072 0(3.71ppm) NCCCCCC True
112.03894 15 [C5H9NO2-3H]+ 112.039308 0(3.64ppm) O=CCCC(=O)NC True
114.12732 14 [C7H18N-2H]+ 114.127722 0(3.7ppm) CCCCCC[NH2+]C False
126.05459 96 [C6H11NO2-3H]+ 126.054956 0(2.82ppm) O=CCCC(=O)NCC True
128.14301 11 [C8H20N-2H]+ 128.143378 0(2.95ppm) CCCCCC[NH+](C)C False
143.08111 85 [C6H12N2O2-H]+ 143.081501 0(2.8ppm) O=C(N)CCC(=O)NCC True
182.11717 94 [C10H19NO2-3H]+ 182.117563 0(1.99ppm) O=CCCC(=O)NCCCCCC True
254.24730 999 [C16H33NO-H]+ 254.247837 0.001(2.11ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
44.04913 1.83 15
55.05388 3.44 27
57.06952 0.86 7
58.06480 12.14 96
72.04405 1.16 9
83.08517 2.93 23
84.04403 1.57 12
98.05967 1.77 14
98.09606 2.43 19
100.03896 17.03 135
100.11168 4.52 36
112.03894 1.88 15
114.12732 1.81 14
125.07056 8.48 67
126.05459 12.04 96
128.14301 1.36 11
143.08111 10.64 85
182.11717 11.82 94
254.24730 125.74 999
//
