ACCESSION: MSBNK-MSSJ-MSJ04077
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 483.391563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0007-5960000000-ddff7b7f4e6781422f12
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99832 156 [CH5NO-5H]- 41.998537 0(5.16ppm) [O-][NH2+]C True
  70.02952 46 [C3H7NO-3H]- 70.029838 0(4.55ppm) O=CNCC True
  72.04521 15 [C3H9NO-3H]- 72.045486 0(3.83ppm) [O-][N+](C)(C)C True
  85.04039 13 [C3H8N2O-3H]- 85.040733 0(4.04ppm) O=CNCCN True
  97.04039 58 [C4H10N2O-5H]- 97.040739 0(3.59ppm) O=C(NCCN)C True
  98.02443 977 [C4H7NO2-3H]- 98.02475 0(3.26ppm) O=CCCC(=O)N True
  101.07173 35 [C4H10N2O-H]- 101.072039 0(3.35ppm) O=C(NCCN)C True
  112.04000 20 [C5H9NO2-3H]- 112.040405 0(3.62ppm) O=CCCC(=O)NC True
  113.07159 61 [C5H12N2O-3H]- 113.072037 0(3.86ppm) O=C(NCCN)CC True
  115.08726 18 [C5H12N2O-H]- 115.087687 0(3.36ppm) O=C(NCCN)CC True
  122.07190 43 [C8H16O-6H]- 122.073716 0.002(14.87ppm) O=CCCCCCCC False
  141.06650 269 [C6H12N2O2-3H]- 141.066948 0(3.17ppm) O=C(N)CCC(=O)NCC True
  152.10758 288 [C9H19NO-5H]- 152.108091 0(3.23ppm) O=C(NCCCCCC)CC True
  158.09305 32 [C6H13N3O2-H]- 158.093493 0(3.12ppm) O=C(N)CCC(=O)NCCN True
  180.10246 647 [C10H19NO2-5H]- 180.10301 0.001(2.83ppm) O=CCCC(=O)NCCCCCC True
  181.13404 26 [C10H22N2O-5H]- 181.134641 0.001(3.54ppm) O=C(NCCN)CCCCCCC True
  181.15917 47 [C12H24O-3H]- 181.159782 0.001(3.21ppm) O=CCCCCCCCCCCC True
  198.18571 165 [C12H25NO-H]- 198.186342 0.001(3.24ppm) O=C(N)CCCCCCCCCCC True
  209.12892 30 [C11H22N2O2-5H]- 209.129545 0.001(3.08ppm) O=C(NC)CCC(=O)NCCCCCC True
  212.20132 155 [C13H27NO-H]- 212.201983 0.001(3.22ppm) O=C(NC)CCCCCCCCCCC True
  224.20124 37 [C14H29NO-3H]- 224.201988 0.001(3.51ppm) O=C(NCC)CCCCCCCCCCC True
  239.21221 47 [C14H30N2O-3H]- 239.212883 0.001(2.85ppm) O=C(NCCN)CCCCCCCCCCC True
  240.17105 41 [C12H25N3O2-3H]- 240.171745 0.001(2.69ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  241.22781 999 [C14H30N2O-H]- 241.228533 0.001(3.04ppm) O=C(NCCN)CCCCCCCCCCC True
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.99832 0.66869 156
  70.02952 0.19834 46
  72.04521 0.06536 15
  85.04039 0.05705 13
  97.04039 0.24880 58
  98.02443 4.18627 977
  101.07173 0.14984 35
  112.04000 0.08724 20
  113.07159 0.26349 61
  115.08726 0.07829 18
  122.07190 0.18587 43
  123.05596 0.21089 49
  140.08244 0.33791 79
  141.06650 1.15433 269
  152.10758 1.23494 288
  158.09305 0.13697 32
  162.09186 0.11389 27
  179.11841 0.63437 148
  180.10246 2.77488 647
  181.13404 0.11116 26
  181.15917 0.19939 47
  198.18571 0.70835 165
  209.12892 0.13017 30
  212.20132 0.66659 155
  224.20124 0.15994 37
  239.21221 0.20091 47
  240.17105 0.17660 41
  241.22781 4.28255 999
//