ACCESSION: MSBNK-MSSJ-MSJ04170
RECORD_TITLE: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-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$NAME: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-5-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₁H₆₂N₄O₄
CH$EXACT_MASS: 554.477090
CH$SMILES: [O-][N+](C)(C)CCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C31H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-22-29(36)32-26-19-16-20-27-34-31(38)24-23-30(37)33-25-18-14-15-21-28-35(2,3)39/h4-28H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)
CH$LINK: INCHIKEY XULOUGQPJCXMFH-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$SPLASH: splash10-0a4i-0000090000-8820458e0b9491fdc744
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  555.48693 3426.3 999
  556.49049 1245.5 363
  557.49354 236.6 69
  577.46938 66.7 19
//