ACCESSION: MSBNK-MSSJ-MSJ04124
RECORD_TITLE: 3-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpropan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0006-0910100000-dbb07545f1a95cd04b8d
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  58.06466 11 [C3H9N-H]+ 58.065124 0(7.99ppm) NCCC True
  84.04390 14 [C4H9NO-3H]+ 84.044389 0(5.82ppm) O=C(NCC)C True
  102.09076 17 [C5H13NO-H]+ 102.091343 0.001(5.31ppm) [O-][N+](C)(C)CCC True
  112.03875 71 [C5H9NO2-3H]+ 112.039308 0.001(5.43ppm) O=CCCC(=O)NC True
  112.07506 13 [C6H13NO-3H]+ 112.075693 0.001(5.29ppm) O=C(NCCC)CC True
  119.11726 21 [C5H14N2O+H]+ 119.117887 0.001(4.93ppm) [O-][N+](C)(C)CCCN True
  140.06970 999 [C7H13NO2-3H]+ 140.070611 0.001(6.51ppm) O=CCCC(=O)NCCC True
  143.08079 16 [C6H12N2O2-H]+ 143.081501 0.001(4.9ppm) O=C(N)CCC(=O)NCC True
  157.09641 46 [C7H14N2O2-H]+ 157.097156 0.001(4.81ppm) O=C(N)CCC(=O)NCCC True
  254.24675 177 [C16H33NO-H]+ 254.247837 0.001(4.47ppm) O=C(NCC)CCCCCCCCCCCCC True
  410.33604 137 [C23H45N3O3-H]+ 410.337726 0.002(4.21ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCC True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.06466 6.04 11
  84.04390 7.58 14
  102.09076 9.08 17
  112.03875 38.11 71
  112.07506 6.85 13
  119.11726 11.30 21
  140.06970 536.27 999
  143.08079 8.55 16
  157.09641 24.65 46
  254.24675 94.95 177
  410.33604 73.48 137
//