ACCESSION: MSBNK-MSSJ-MSJ04110
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$NAME: AAO 13-2-2-4
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₆H₅₂N₄O₄
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY CTOHDANFGPLBHW-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$SPLASH: splash10-0udi-0950200000-3c09b4c499b4f80e1c59
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  72.08059 54 [C4H11N-H]+ 72.080776 0(2.58ppm) NCCCC True
  100.03915 108 [C4H7NO2-H]+ 100.039302 0(2.02ppm) O=CCCC(=O)N True
  112.03917 33 [C5H9NO2-3H]+ 112.039308 0(0.96ppm) O=CCCC(=O)NC True
  125.07074 45 [C6H15N2O-6H]+ 125.07094 0(1.92ppm) O=CNCCCC[NH2+]C False
  126.05484 19 [C6H11NO2-3H]+ 126.054956 0(1.24ppm) O=CCCC(=O)NCC True
  143.08142 84 [C6H12N2O2-H]+ 143.081501 0(0.7ppm) O=C(N)CCC(=O)NCC True
  154.08624 999 [C8H15NO2-3H]+ 154.086252 0(0.33ppm) O=CCCC(=O)NCCCC True
  171.11269 71 [C8H16N2O2-H]+ 171.112812 0(0.65ppm) O=C(N)CCC(=O)NCCCC True
  254.24774 730 [C16H33NO-H]+ 254.247837 0(0.54ppm) O=C(NCC)CCCCCCCCCCCCC True
  271.27424 45 [C16H34N2O+H]+ 271.274397 0(0.73ppm) O=C(NCCN)CCCCCCCCCCCCC True
  353.27977 80 [C20H38N2O3-H]+ 353.279865 0(0.18ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  424.35316 189 [C24H47N3O3-H]+ 424.353382 0(0.66ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC True
  485.40593 184 [C26H52N4O4+H]+ 485.406141 0(0.5ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  72.08059 1.94 54
  100.03915 3.87 108
  112.03917 1.17 33
  125.07074 1.63 45
  126.05484 0.69 19
  142.09739 1.01 28
  143.08142 3.00 84
  154.08624 35.81 999
  171.11269 2.54 71
  254.24774 26.17 730
  271.27424 1.62 45
  353.27977 2.88 80
  424.35316 6.76 189
  485.40593 6.6 184
//