ACCESSION: MSBNK-MSSJ-MSJ04127
RECORD_TITLE: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide; ESI-QTOF; MS; ESI
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-066r-0000960000-3d159225293300d25b44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  469.37332 382.67 999
  470.37647 117.05 306
  471.37928 19.47 51
  505.34955 79.8 208
  506.35283 23.93 62
  507.34752 30.26 79
  515.37840 33.9 88
  529.39406 28.78 75
  557.38887 68.25 178
  558.39185 24.94 65
  559.40417 66.78 174
  560.40758 20.67 54
//