ACCESSION: MSBNK-MSSJ-MSJ04071
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)ethyl]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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 11-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₆H₅₂N₄O₄
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-12-13-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY LAUJPLVJNSMKFS-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$SPLASH: splash10-001i-0000950000-6e91f34cf74ff60b9a66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  422.33733 30.6 68
  423.34076 8.5 19
  483.38964 447.5 999
  484.39300 151.9 339
  485.39593 27.5 61
  516.38736 17.1 38
  519.36643 60.3 135
  520.36964 18.7 42
  521.36437 23.0 51
  529.39516 27.3 61
  530.39605 13.3 30
  543.41070 32.3 72
  544.41394 10.8 24
  571.40566 80.4 179
  572.40872 29.8 67
  573.42088 73.0 163
  574.42425 23.5 52
//