ACCESSION: MSBNK-MSSJ-MSJ04055
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0002-0900000000-934fe73a414b1d2b187f
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  55.05391 20 [C4H10-3H]+ 55.054227 0(5.76ppm) CCCC True
  58.06487 91 [C3H9N-H]+ 58.065124 0(4.38ppm) NCCC True
  83.08521 29 [C6H14-3H]+ 83.085527 0(3.81ppm) CCCCCC True
  84.04408 10 [C4H9NO-3H]+ 84.044389 0(3.68ppm) O=C(NCC)C True
  98.09611 26 [C6H15N-3H]+ 98.096422 0(3.18ppm) NCCCCCC True
  100.03904 148 [C4H7NO2-H]+ 100.039302 0(3.02ppm) O=CCCC(=O)N True
  100.11175 46 [C6H15N-H]+ 100.112072 0(3.71ppm) NCCCCCC True
  112.03902 17 [C5H9NO2-3H]+ 112.039308 0(2.75ppm) O=CCCC(=O)NC True
  114.12739 18 [C7H18N-2H]+ 114.127722 0(2.82ppm) CCCCC[NH+](C)C False
  126.05472 90 [C6H11NO2-3H]+ 126.054956 0(2.03ppm) O=CCCC(=O)NCC True
  143.08124 127 [C6H12N2O2-H]+ 143.081501 0(2.1ppm) O=C(N)CCC(=O)NCC True
  182.11727 179 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
  198.18483 999 [C12H25NO-H]+ 198.185245 0(2.25ppm) O=C(NCC)CCCCCCCCC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.04917 1.30 9
  55.05391 2.84 20
  58.06487 13.09 91
  83.08521 4.12 29
  84.04408 1.47 10
  98.09611 3.68 26
  100.03904 21.40 148
  100.11175 6.65 46
  112.03902 2.43 17
  114.12739 2.61 18
  125.07066 8.36 58
  126.05472 13.05 90
  143.08124 18.28 127
  182.11727 25.84 179
  198.18483 144.07 999
//