ACCESSION: MSBNK-MSSJ-MSJ04130
RECORD_TITLE: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-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$NAME: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide
CH$NAME: AAO 13-2-2-3
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₅H₅₀N₄O₄
CH$EXACT_MASS: 470.38319
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C25H50N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-23(30)27-20-21-28-25(32)18-17-24(31)26-19-15-22-29(2,3)33/h4-22H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
CH$LINK: INCHIKEY NZHXNYLPCALMKC-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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 469.37591
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udj-4009300000-12f153bc67dacdc05d87
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02445 539 [C4H7NO2-3H]- 98.02475 0(3.06ppm) O=CCCC(=O)N True
  269.25912 96 [C16H34N2O-H]- 269.259844 0.001(2.76ppm) O=C(NCCN)CCCCCCCCCCCCC True
  351.26436 999 [C20H38N2O3-3H]- 351.265312 0.001(2.6ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  368.29084 62 [C20H39N3O3-H]- 368.291857 0.001(2.87ppm) O=C(N)CCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  408.32198 241 [C23H45N3O3-3H]- 408.323173 0.001(2.87ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCC True
  437.34847 175 [C24H50N4O3-5H]- 437.349729 0.001(2.81ppm) O=C(NCCNCCCC(=O)NCCC[NH+]([O-])C)CCCCCCCCCCCCC True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  98.02445 3.7047 539
  269.25912 0.6564 96
  351.26436 6.8606 999
  368.29084 0.427 62
  408.32198 1.6522 241
  437.34847 1.199 175
  454.35091 0.2987 43
//