ACCESSION: MSBNK-MSSJ-MSJ04068
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 485.406117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002r-0571900000-758dc0562e6a153e4bbd
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  58.06477 48 [C3H9N-H]+ 58.065124 0(6.1ppm) NCCC True
  83.08509 14 [C6H14-3H]+ 83.085527 0(5.26ppm) CCCCCC True
  98.09596 41 [C6H15N-3H]+ 98.096422 0(4.71ppm) NCCCCCC True
  100.03886 55 [C4H7NO2-H]+ 100.039302 0(4.02ppm) O=CCCC(=O)N True
  100.11158 53 [C6H15N-H]+ 100.112072 0(4.71ppm) NCCCCCC True
  114.12719 20 [C7H18N-2H]+ 114.127722 0.001(4.58ppm) CCCCC[NH+](C)C False
  126.05443 32 [C6H11NO2-3H]+ 126.054956 0.001(4.41ppm) O=CCCC(=O)NCC True
  128.14282 13 [C8H20N-2H]+ 128.143378 0.001(4.51ppm) CCCCCC[NH+](C)C False
  143.08093 127 [C6H12N2O2-H]+ 143.081501 0.001(4.2ppm) O=C(N)CCC(=O)NCC True
  161.16428 40 [C8H20N2O+H]+ 161.164839 0.001(3.34ppm) [O-][N+](C)(C)CCCCCCN True
  182.11685 302 [C10H19NO2-3H]+ 182.117563 0.001(3.64ppm) O=CCCC(=O)NCCCCCC True
  199.14346 13 [C10H20N2O2-H]+ 199.144107 0.001(3.05ppm) O=C(N)CCC(=O)NCCCCCC True
  224.17497 48 [C12H28N3O-6H]+ 224.175737 0.001(3.29ppm) O=C(NCCCCCC[NH+](C)C)CCCN False
  225.15903 19 [C12H24N2O2-3H]+ 225.159753 0.001(3.35ppm) O=C(NCC)CCC(=O)NCCCCCC True
  225.23165 29 [C14H32N2-3H]+ 225.232522 0.001(4.1ppm) NCCNCCCCCCCCCCCC True
  226.21538 730 [C14H29NO-H]+ 226.216541 0.001(5.04ppm) O=C(NCC)CCCCCCCCCCC True
  227.17459 26 [C12H24N2O2-H]+ 227.175403 0.001(3.54ppm) O=C(NCC)CCC(=O)NCCCCCC True
  242.18553 29 [C12H25N3O2-H]+ 242.186298 0.001(3.3ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  243.16958 47 [C12H24N2O3-H]+ 243.170322 0.001(2.97ppm) O=CCCC(=O)NCCCCCC[N+]([O-])(C)C True
  243.24225 113 [C14H30N2O+H]+ 243.243086 0.001(3.64ppm) O=C(NCCN)CCCCCCCCCCC True
  325.24745 180 [C18H34N2O3-H]+ 325.248584 0.001(3.64ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCC True
  424.35181 60 [C24H47N3O3-H]+ 424.353382 0.002(3.73ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC True
  467.39387 51 [C26H53N4O3-2H]+ 467.395575 0.002(3.58ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[NH+](C)C False
  485.40360 999 [C26H52N4O4+H]+ 485.406141 0.003(5.24ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.06477 26.3 48
  83.08509 7.6 14
  98.09596 22.5 41
  100.03886 30.2 55
  100.11158 28.8 53
  114.12719 11.0 20
  125.07042 14.0 26
  126.05443 17.4 32
  126.12715 4.9 9
  128.14282 7.0 13
  143.08093 69.5 127
  161.16428 21.8 40
  182.11685 165.7 302
  199.14346 7.2 13
  224.17497 26.5 48
  225.15903 10.2 19
  225.23165 15.7 29
  226.21538 400.1 730
  227.17459 14.5 26
  242.18553 16.0 29
  243.16958 25.7 47
  243.24225 62.0 113
  325.24745 98.7 180
  406.34130 41.0 75
  424.35181 32.7 60
  467.39387 27.9 51
  485.40360 547.4 999
//