ACCESSION: MSBNK-MSSJ-MSJ04113
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-00gi-0000190000-90160e0ad7f7d4c3a9b0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  483.39164 104.2 481
  484.39487 30.6 141
  519.36834 86.1 397
  520.37153 25.3 117
  521.36628 31.3 144
  529.39714 216.5 999
  530.40024 68.6 317
  571.40773 74.8 345
  572.41088 26.3 121
  573.42290 65.8 304
  574.42636 20.9 96
//