ACCESSION: MSBNK-MSSJ-MSJ04106
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-000i-0000900000-a2fa1b4322ae61908967
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  485.40578 3633.9 999
  486.40921 1111.6 306
  487.41217 187.4 52
  507.38786 52.5 14
//