ACCESSION: MSBNK-MSSJ-MSJ04136
RECORD_TITLE: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-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$NAME: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-3-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C29H58N4O4
CH$EXACT_MASS: 526.445790
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C29H58N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-20-27(34)31-24-25-32-29(36)22-19-21-28(35)30-23-17-14-15-18-26-33(2,3)37/h4-26H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY
AAHKVQDRDASXKV-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$FOCUSED_ION: PRECURSOR_M/Z 527.453067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0230090000-cabe814c20e1319e7375
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06467 12 [C3H9N-H]+ 58.065124 0(7.82ppm) NCCC True
98.09587 12 [C6H15N-3H]+ 98.096422 0.001(5.62ppm) NCCCCCC True
100.11153 11 [C6H15N-H]+ 100.112072 0.001(5.71ppm) NCCCCCC True
114.05438 14 [C5H9NO2-H]+ 114.054958 0.001(4.89ppm) O=CCCCC(=O)N True
140.06997 40 [C7H13NO2-3H]+ 140.070611 0.001(4.36ppm) O=CCCCC(=O)NCC True
157.09645 31 [C7H14N2O2-H]+ 157.097156 0.001(4.18ppm) O=C(N)CCCC(=O)NCC True
161.16415 11 [C8H20N2O+H]+ 161.164839 0.001(3.96ppm) [O-][N+](C)(C)CCCCCCN True
168.13758 24 [C10H21NO-3H]+ 168.138284 0.001(4.07ppm) O=C(NCCCCCC)CCC True
196.13249 167 [C11H21NO2-3H]+ 196.133203 0.001(3.58ppm) O=CCCCC(=O)NCCCCCC True
238.19048 25 [C13H30N3O-6H]+ 238.191393 0.001(3.75ppm) O=C(NCCCCCC[NH+](C)C)CCCCN False
253.26283 17 [C16H36N2-3H]+ 253.263818 0.001(4.02ppm) NCCNCCCCCCCCCCCCCC True
254.24684 300 [C16H33NO-H]+ 254.247837 0.001(4.08ppm) O=C(NCC)CCCCCCCCCCCCC True
256.20111 17 [C13H27N3O2-H]+ 256.201954 0.001(3.33ppm) O=C(NCCN)CCCC(=O)NCCCCCC True
271.27338 15 [C16H34N2O+H]+ 271.274397 0.001(3.67ppm) O=C(NCCN)CCCCCCCCCCCCC True
367.29423 44 [C21H40N2O3-H]+ 367.29552 0.001(3.6ppm) O=CCCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
466.39860 55 [C27H53N3O3-H]+ 466.400318 0.002(3.68ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC True
509.44058 27 [C29H59N4O3-2H]+ 509.442511 0.002(3.75ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[NH+](C)C False
527.45071 999 [C29H58N4O4+H]+ 527.453077 0.002(4.51ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.06467 3.17 12
86.05956 1.19 4
98.09587 3.11 12
100.11153 3.04 11
114.05438 3.64 14
114.12711 1.94 7
128.14274 2.43 9
139.08595 5.37 20
140.06997 10.56 40
157.09645 8.15 31
161.16415 2.96 11
168.13758 6.46 24
196.13249 44.2 167
238.19048 6.65 25
253.26283 4.42 17
254.24684 79.37 300
256.20111 4.63 17
271.27338 3.96 15
367.29423 11.64 44
466.39860 14.67 55
509.44058 7.04 27
527.45071 264.57 999
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