ACCESSION: MSBNK-MSSJ-MSJ04067
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 30 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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 11-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₆H₅₂N₄O₄
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-12-13-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY LAUJPLVJNSMKFS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-000i-0010900000-c5b9fecf17a88355d4b5
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  143.08108 14 [C6H12N2O2-H]+ 143.081501 0(2.8ppm) O=C(N)CCC(=O)NCC True
  161.16443 21 [C8H20N2O+H]+ 161.164839 0(2.72ppm) [O-][N+](C)(C)CCCCCCN True
  182.11708 44 [C10H19NO2-3H]+ 182.117563 0(2.54ppm) O=CCCC(=O)NCCCCCC True
  226.21582 95 [C14H29NO-H]+ 226.216541 0.001(3.28ppm) O=C(NCC)CCCCCCCCCCC True
  243.16982 33 [C12H24N2O3-H]+ 243.170322 0.001(2.15ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
  243.24249 43 [C14H30N2O+H]+ 243.243086 0.001(2.41ppm) O=C(NCCN)CCCCCCCCCCC True
  325.24770 75 [C18H34N2O3-H]+ 325.248584 0.001(2.72ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCC True
  424.35213 53 [C24H47N3O3-H]+ 424.353382 0.001(3.02ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC True
  467.39420 53 [C26H53N4O3-2H]+ 467.395575 0.001(2.94ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
  485.40368 999 [C26H52N4O4+H]+ 485.406141 0.002(5.03ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  98.09606 8.5 10
  100.11167 7.8 9
  143.08108 12.1 14
  161.16443 17.9 21
  182.11708 37.6 44
  226.21582 82.0 95
  243.16982 28.4 33
  243.24249 37.0 43
  325.24770 64.2 75
  406.34159 33.5 39
  424.35213 45.4 53
  467.39420 45.5 53
  485.40368 860.1 999
//