ACCESSION: MSBNK-MSSJ-MSJ04125
RECORD_TITLE: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0006-0910000000-7d5946be6f7d0d17fe27
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  58.06469 17 [C3H9N-H]+ 58.065124 0(7.48ppm) NCCC True
  84.04393 50 [C4H9NO-3H]+ 84.044389 0(5.46ppm) O=C(NCC)C True
  102.09080 16 [C5H13NO-H]+ 102.091343 0.001(5.31ppm) [O-][N+](C)(C)CCC True
  112.03880 197 [C5H9NO2-3H]+ 112.039308 0.001(4.53ppm) O=CCCC(=O)NC True
  112.07507 40 [C6H13NO-3H]+ 112.075693 0.001(5.29ppm) O=C(NCCC)CC True
  125.07036 17 [C6H15N2O-6H]+ 125.07094 0.001(4.32ppm) O=C(NCCC[NH2+]C)C False
  140.06983 999 [C7H13NO2-3H]+ 140.070611 0.001(5.79ppm) O=CCCC(=O)NCCC True
  157.09645 36 [C7H14N2O2-H]+ 157.097156 0.001(4.18ppm) O=C(N)CCC(=O)NCCC True
  254.24683 232 [C16H33NO-H]+ 254.247837 0.001(4.08ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.06469 7.46 17
  84.04393 22.18 50
  102.09080 7.16 16
  112.03880 87.26 197
  112.07507 17.65 40
  125.07036 7.68 17
  140.06983 442.47 999
  157.09645 16.00 36
  254.24683 102.68 232
//