ACCESSION: MSBNK-MSSJ-MSJ04123
RECORD_TITLE: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 30 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$NAME: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide
CH$NAME: AAO 13-2-2-3
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₅H₅₀N₄O₄
CH$EXACT_MASS: 470.38319
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C25H50N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-23(30)27-20-21-28-25(32)18-17-24(31)26-19-15-22-29(2,3)33/h4-22H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
CH$LINK: INCHIKEY NZHXNYLPCALMKC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 471.39047
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03kc-0400900000-929dce31e8d7b3e58879
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  102.09095 11 [C5H13NO-H]+ 102.091343 0(3.36ppm) [O-][N+](C)(C)CCC True
  112.03892 16 [C5H9NO2-3H]+ 112.039308 0(3.64ppm) O=CCCC(=O)NC True
  119.11749 47 [C5H14N2O+H]+ 119.117887 0(3.25ppm) [O-][N+](C)(C)CCCN True
  140.06997 719 [C7H13NO2-3H]+ 140.070611 0.001(4.36ppm) O=CCCC(=O)NCCC True
  157.09670 14 [C7H14N2O2-H]+ 157.097156 0(2.9ppm) O=C(N)CCC(=O)NCCC True
  201.12292 20 [C9H18N2O3-H]+ 201.123371 0(2.34ppm) O=CCCC(=O)NCCC[N+]([O-])(C)C True
  254.24719 44 [C16H33NO-H]+ 254.247837 0.001(2.5ppm) O=C(NCC)CCCCCCCCCCCCC True
  353.27907 33 [C20H38N2O3-H]+ 353.279865 0.001(2.17ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  410.33591 999 [C23H45N3O3-H]+ 410.337726 0.002(4.45ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCC True
  471.38888 533 [C25H50N4O4+H]+ 471.390486 0.002(3.36ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  102.09095 7.1 11
  112.03892 10.7 16
  119.11749 31.7 47
  140.06997 484.1 719
  157.09670 9.6 14
  201.12292 13.8 20
  254.24719 29.3 44
  353.27907 21.9 33
  392.32620 20.3 30
  410.33591 672.5 999
  471.38888 359.0 533
//