ACCESSION: MSBNK-MSSJ-MSJ04081
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 30 V
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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₈H₅₆N₄O₄
CH$EXACT_MASS: 512.43014
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C28H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-26(33)30-23-24-31-28(35)21-20-27(34)29-22-17-14-15-18-25-32(2,3)36/h4-25H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
CH$LINK: INCHIKEY HKHAONIZDAFOSP-UHFFFAOYSA-N

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 513.437417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000090000-9af0951f74709da746eb
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  254.24746 24 [C16H33NO-H]+ 254.247837 0(1.32ppm) O=C(NCC)CCCCCCCCCCCCC True
  513.43547 999 [C28H56N4O4+H]+ 513.437452 0.002(3.8ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  182.11726 5.7 9
  254.24746 15.2 24
  513.43547 645.0 999
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