ACCESSION: MSBNK-MSSJ-MSJ04074
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 483.391563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0021900000-0d30923f6deedb5c9102
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02459 56 [C4H7NO2-3H]- 98.02475 0(1.63ppm) O=CCCC(=O)N True
  180.10271 59 [C10H19NO2-5H]- 180.10301 0(1.72ppm) O=CCCC(=O)NCCCCCC True
  240.17138 37 [C12H25N3O2-3H]- 240.171745 0(1.44ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  241.22819 251 [C14H30N2O-H]- 241.228533 0(1.38ppm) O=C(NCCN)CCCCCCCCCCC True
  323.23355 165 [C18H34N2O3-3H]- 323.234031 0(1.33ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCC True
  422.33793 999 [C24H47N3O3-3H]- 422.338829 0.001(2.2ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC True
  451.36450 36 [C25H52N4O3-5H]- 451.365354 0.001(1.89ppm) O=C(NCCNCCCC(=O)NCCCCCC[NH+]([O-])C)CCCCCCCCCCC True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  98.02459 4.60 56
  180.10271 4.88 59
  240.17138 3.04 37
  241.22819 20.69 251
  323.23355 13.63 165
  422.33793 82.35 999
  451.36450 2.96 36
  468.36716 2.00 24
//