ACCESSION: MSBNK-MSSJ-MSJ04053
RECORD_TITLE: 6-(4-{[2-(decanoylamino)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$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₄H₄₈N₄O₄
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-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$FOCUSED_ION: PRECURSOR_M/Z 457.374817
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0100900000-e95203855d7f4ebfa66b
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  161.16465 12 [C8H20N2O+H]+ 161.164839 0(0.86ppm) [O-][N+](C)(C)CCCCCCN True
  182.11737 31 [C10H19NO2-3H]+ 182.117563 0(0.89ppm) O=CCCC(=O)NCCCCCC True
  198.18499 58 [C12H25NO-H]+ 198.185245 0(1.24ppm) O=C(NCC)CCCCCCCCC True
  215.21152 25 [C12H26N2O+H]+ 215.21179 0(1.35ppm) O=C(NCCN)CCCCCCCCC True
  243.17018 18 [C12H24N2O3-H]+ 243.170322 0(0.5ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
  297.21709 47 [C16H30N2O3-H]+ 297.217273 0(0.58ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCC True
  396.32179 29 [C22H43N3O3-H]+ 396.322071 0(0.68ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC True
  439.36402 24 [C24H49N4O3-2H]+ 439.364264 0(0.6ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
  457.37369 999 [C24H48N4O4+H]+ 457.37483 0.001(2.47ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  98.09619 4.07 6
  100.11179 3.89 6
  143.08132 6.52 10
  161.16465 7.63 12
  182.11737 20.46 31
  198.18499 38.38 58
  215.21152 16.54 25
  243.17018 11.59 18
  297.21709 30.87 47
  378.31133 14.74 22
  396.32179 19.40 29
  439.36402 15.84 24
  457.37369 658.48 999
//