ACCESSION: MSBNK-MSSJ-MSJ04126
RECORD_TITLE: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 60 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 471.39047
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-1910000000-43490cff908307abf29d
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.03819 16 [C3H8-3H]+ 41.038575 0(9.39ppm) CCC True
  58.06468 41 [C3H9N-H]+ 58.065124 0(7.65ppm) NCCC True
  84.04392 150 [C4H9NO-3H]+ 84.044389 0(5.58ppm) O=C(NCC)C True
  102.09076 17 [C5H13NO-H]+ 102.091343 0.001(5.31ppm) [O-][N+](C)(C)CCC True
  112.03878 395 [C5H9NO2-3H]+ 112.039308 0.001(4.53ppm) O=CCCC(=O)NC True
  112.07504 87 [C6H13NO-3H]+ 112.075693 0.001(6.18ppm) O=C(NCCC)CC True
  125.07033 30 [C6H15N2O-6H]+ 125.07094 0.001(5.12ppm) O=C(NCCC[NH2+]C)C False
  126.05432 21 [C6H11NO2-3H]+ 126.054956 0.001(5.2ppm) O=CCCC(=O)NCC True
  140.06990 999 [C7H13NO2-3H]+ 140.070611 0.001(5.08ppm) O=CCCC(=O)NCCC True
  157.09640 29 [C7H14N2O2-H]+ 157.097156 0.001(4.81ppm) O=C(N)CCC(=O)NCCC True
  254.24681 253 [C16H33NO-H]+ 254.247837 0.001(4.08ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.03819 4.23 16
  58.06468 11.20 41
  84.04392 40.87 150
  102.09076 4.62 17
  112.03878 107.72 395
  112.07504 23.72 87
  125.07033 8.07 30
  126.05432 5.66 21
  140.06990 272.37 999
  157.09640 7.83 29
  254.24681 69.10 253
//