ACCESSION: MSBNK-MSSJ-MSJ04054
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-052b-0920300000-976f9541d8d5258028a4
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  58.06487 71 [C3H9N-H]+ 58.065124 0(4.38ppm) NCCC True
  83.08522 21 [C6H14-3H]+ 83.085527 0(3.69ppm) CCCCCC True
  98.09615 50 [C6H15N-3H]+ 98.096422 0(2.77ppm) NCCCCCC True
  100.03906 90 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
  100.11176 70 [C6H15N-H]+ 100.112072 0(2.71ppm) NCCCCCC True
  114.12743 27 [C7H18N-2H]+ 114.127722 0(2.82ppm) CCCCC[NH+](C)C False
  126.05471 47 [C6H11NO2-3H]+ 126.054956 0(2.03ppm) O=CCCC(=O)NCC True
  128.14307 16 [C8H20N-2H]+ 128.143378 0(2.17ppm) CCCCCC[NH+](C)C False
  143.08126 174 [C6H12N2O2-H]+ 143.081501 0(1.4ppm) O=C(N)CCC(=O)NCC True
  161.16460 42 [C8H20N2O+H]+ 161.164839 0(1.48ppm) [O-][N+](C)(C)CCCCCCN True
  182.11730 406 [C10H19NO2-3H]+ 182.117563 0(1.44ppm) O=CCCC(=O)NCCCCCC True
  197.20084 30 [C12H28N2-3H]+ 197.201227 0(2.16ppm) NCCNCCCCCCCCCC True
  198.18486 999 [C12H25NO-H]+ 198.185245 0(1.74ppm) O=C(NCC)CCCCCCCCC True
  215.21143 127 [C12H26N2O+H]+ 215.21179 0(1.81ppm) O=C(NCCN)CCCCCCCCC True
  224.17549 62 [C12H28N3O-6H]+ 224.175737 0(1.06ppm) O=C(NCCCCCC[NH+](C)C)CCCN False
  225.15950 25 [C12H24N2O2-3H]+ 225.159753 0(1.12ppm) O=C(NCC)CCC(=O)NCCCCCC True
  227.17520 27 [C12H24N2O2-H]+ 227.175403 0(0.89ppm) O=C(NCC)CCC(=O)NCCCCCC True
  242.18610 30 [C12H25N3O2-H]+ 242.186298 0(0.82ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  243.17009 47 [C12H24N2O3-H]+ 243.170322 0(0.91ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
  297.21699 217 [C16H30N2O3-H]+ 297.217273 0(0.92ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCC True
  396.32161 60 [C22H43N3O3-H]+ 396.322071 0(1.19ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC True
  439.36379 43 [C24H49N4O3-2H]+ 439.364264 0(1.06ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
  457.37432 806 [C24H48N4O4+H]+ 457.37483 0.001(1.16ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.06487 10.81 71
  83.08522 3.17 21
  98.09615 7.61 50
  100.03906 13.63 90
  100.11176 10.54 70
  114.12743 4.03 27
  125.07067 5.58 37
  126.05471 7.16 47
  128.14307 2.41 16
  143.08126 26.38 174
  161.16460 6.31 42
  182.11730 61.33 406
  197.20084 4.49 30
  198.18486 151.03 999
  215.21143 19.27 127
  224.17549 9.39 62
  225.15950 3.75 25
  227.17520 4.04 27
  242.18610 4.46 30
  243.17009 7.14 47
  297.21699 32.83 217
  378.31119 10.74 71
  396.32161 9.04 60
  439.36379 6.55 43
  457.37432 121.89 806
//