ACCESSION: MSBNK-MSSJ-MSJ04083
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 513.437417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-1590000000-497190d9cb681ffb46a0
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06479 68 [C3H9N-H]+ 58.065124 0(5.75ppm) NCCC True
83.08514 20 [C6H14-3H]+ 83.085527 0(4.66ppm) CCCCCC True
98.09603 28 [C6H15N-3H]+ 98.096422 0(3.99ppm) NCCCCCC True
100.03894 99 [C4H7NO2-H]+ 100.039302 0(4.02ppm) O=CCCC(=O)N True
100.11166 47 [C6H15N-H]+ 100.112072 0(3.71ppm) NCCCCCC True
112.03891 11 [C5H9NO2-3H]+ 112.039308 0(3.64ppm) O=CCCC(=O)NC True
114.12729 17 [C7H18N-2H]+ 114.127722 0(3.7ppm) CCCCC[NH+](C)C False
126.05455 61 [C6H11NO2-3H]+ 126.054956 0(2.82ppm) O=CCCC(=O)NCC True
128.14296 13 [C8H20N-2H]+ 128.143378 0(2.95ppm) CCCCCC[NH+](C)C False
143.08109 120 [C6H12N2O2-H]+ 143.081501 0(2.8ppm) O=C(N)CCC(=O)NCC True
182.11712 217 [C10H19NO2-3H]+ 182.117563 0(2.54ppm) O=CCCC(=O)NCCCCCC True
224.17524 29 [C12H28N3O-6H]+ 224.175737 0.001(2.4ppm) O=C(NCCCCCC[NH+](C)C)CCCN False
254.24717 999 [C16H33NO-H]+ 254.247837 0.001(2.5ppm) O=C(NCC)CCCCCCCCCCCCC True
271.27373 27 [C16H34N2O+H]+ 271.274397 0.001(2.57ppm) O=C(NCCN)CCCCCCCCCCCCC True
353.27906 34 [C20H38N2O3-H]+ 353.279865 0.001(2.17ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
513.43621 82 [C28H56N4O4+H]+ 513.437452 0.001(2.44ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.05386 1.5 9
58.06479 11.7 68
83.08514 3.4 20
98.09603 4.9 28
100.03894 17.2 99
100.11166 8.1 47
112.03891 1.9 11
114.12729 2.9 17
125.07052 7.1 41
126.05455 10.5 61
128.14296 2.3 13
143.08109 20.7 120
182.11712 37.6 217
224.17524 5.0 29
254.24717 173.0 999
271.27373 4.7 27
353.27906 5.9 34
513.43621 14.2 82
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