ACCESSION: MSBNK-MSSJ-MSJ04056
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0002-2900000000-7b35de670881f3245686
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  43.05392 12 [C3H8-H]+ 43.054226 0(7.1ppm) CCC True
  44.04921 29 [C2H7N-H]+ 44.049476 0(6.04ppm) NCC True
  55.05398 51 [C4H10-3H]+ 55.054227 0(4.49ppm) CCCC True
  58.06492 141 [C3H9N-H]+ 58.065124 0(3.52ppm) NCCC True
  71.08522 11 [C5H12-H]+ 71.085529 0(4.35ppm) CCCCC True
  72.04414 24 [C3H7NO-H]+ 72.044391 0(3.49ppm) O=CNCC True
  83.08525 30 [C6H14-3H]+ 83.085527 0(3.33ppm) CCCCCC True
  84.04413 22 [C4H9NO-3H]+ 84.044389 0(3.08ppm) O=C(NCC)C True
  98.05980 23 [C5H11NO-3H]+ 98.060037 0(2.42ppm) O=C(NCC)CC True
  98.09616 21 [C6H15N-3H]+ 98.096422 0(2.67ppm) NCCCCCC True
  100.03909 176 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
  100.11178 37 [C6H15N-H]+ 100.112072 0(2.71ppm) NCCCCCC True
  112.03909 19 [C5H9NO2-3H]+ 112.039308 0(1.86ppm) O=CCCC(=O)NC True
  114.12747 17 [C7H18N-2H]+ 114.127722 0(1.95ppm) CCCCC[NH+](C)C False
  126.05478 132 [C6H11NO2-3H]+ 126.054956 0(1.24ppm) O=CCCC(=O)NCC True
  143.08132 91 [C6H12N2O2-H]+ 143.081501 0(1.4ppm) O=C(N)CCC(=O)NCC True
  182.11734 71 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
  198.18490 999 [C12H25NO-H]+ 198.185245 0(1.74ppm) O=C(NCC)CCCCCCCCC True
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.05392 2.11 12
  44.04921 5.29 29
  55.05398 9.38 51
  57.06958 1.64 9
  58.06492 25.85 141
  71.08522 2.05 11
  72.04414 4.45 24
  81.06962 2.34 13
  83.08525 5.52 30
  84.04413 4.10 22
  85.10089 1.80 10
  95.08527 1.90 10
  98.05980 4.21 23
  98.09616 3.84 21
  100.03909 32.19 176
  100.11178 6.85 37
  112.03909 3.45 19
  114.12747 3.09 17
  125.07073 16.77 92
  126.05478 24.17 132
  143.08132 16.69 91
  182.11734 12.91 71
  198.18490 182.65 999
//