ACCESSION: MSBNK-MSSJ-MSJ04082
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 513.437417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0250190000-c93c688e18a2385faa2a
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06480 20 [C3H9N-H]+ 58.065124 0(5.58ppm) NCCC True
98.09608 21 [C6H15N-3H]+ 98.096422 0(3.48ppm) NCCCCCC True
100.03898 24 [C4H7NO2-H]+ 100.039302 0(3.02ppm) O=CCCC(=O)N True
100.11173 25 [C6H15N-H]+ 100.112072 0(3.71ppm) NCCCCCC True
126.05463 15 [C6H11NO2-3H]+ 126.054956 0(2.82ppm) O=CCCC(=O)NCC True
143.08117 58 [C6H12N2O2-H]+ 143.081501 0(2.1ppm) O=C(N)CCC(=O)NCC True
161.16447 23 [C8H20N2O+H]+ 161.164839 0(2.1ppm) [O-][N+](C)(C)CCCCCCN True
182.11725 142 [C10H19NO2-3H]+ 182.117563 0(1.99ppm) O=CCCC(=O)NCCCCCC True
224.17534 27 [C12H28N3O-6H]+ 224.175737 0(1.95ppm) O=C(NCCCCCC[NH+](C)C)CCCN False
227.17506 15 [C12H24N2O2-H]+ 227.175403 0(1.33ppm) O=C(NCC)CCC(=O)NCCCCCC True
242.18590 16 [C12H25N3O2-H]+ 242.186298 0(1.64ppm) O=C(NCCN)CCC(=O)NCCCCCC True
243.17000 29 [C12H24N2O3-H]+ 243.170322 0(1.32ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
253.26336 17 [C16H36N2-3H]+ 253.263818 0(1.65ppm) NCCNCCCCCCCCCCCCCC True
254.24736 421 [C16H33NO-H]+ 254.247837 0(1.72ppm) O=C(NCC)CCCCCCCCCCCCC True
271.27392 64 [C16H34N2O+H]+ 271.274397 0(1.83ppm) O=C(NCCN)CCCCCCCCCCCCC True
353.27930 94 [C20H38N2O3-H]+ 353.279865 0.001(1.6ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
452.38387 36 [C26H51N3O3-H]+ 452.384662 0.001(1.68ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
495.42603 36 [C28H57N4O3-2H]+ 495.426856 0.001(1.73ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
513.43617 999 [C28H56N4O4+H]+ 513.437452 0.001(2.44ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.06480 5.2 20
83.08520 1.3 5
98.09608 5.4 21
100.03898 6.1 24
100.11173 6.5 25
114.12736 2.4 9
125.07061 3.1 12
126.05463 3.8 15
128.14303 1.6 6
143.08117 14.9 58
161.16447 5.8 23
182.11725 36.2 142
224.17534 6.8 27
227.17506 3.8 15
242.18590 4.1 16
243.17000 7.4 29
253.26336 4.4 17
254.24736 107.5 421
271.27392 16.4 64
353.27930 23.9 94
434.37341 11.9 47
452.38387 9.2 36
495.42603 9.1 36
513.43617 254.9 999
//
