ACCESSION: MSBNK-MSSJ-MSJ04117
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$NAME: AAO 13-2-2-4
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₆H₅₂N₄O₄
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY CTOHDANFGPLBHW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 483.391563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-4295200000-f4e27cdab4b8599a93c4
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02459 550 [C4H7NO2-3H]- 98.02475 0(1.63ppm) O=CCCC(=O)N True
  141.06677 27 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=C(N)CCC(=O)NCC True
  152.07149 147 [C8H15NO2-5H]- 152.071699 0(1.31ppm) O=CCCC(=O)NCCCC True
  153.10311 11 [C8H18N2O-5H]- 153.10333 0(1.5ppm) O=C(NCCN)CCCCC True
  154.08705 16 [C8H15NO2-3H]- 154.087349 0(1.61ppm) O=CCCC(=O)NCCCC True
  158.09329 78 [C6H13N3O2-H]- 158.093493 0(1.22ppm) O=C(N)CCC(=O)NCCN True
  171.11364 20 [C8H18N2O2-3H]- 171.113899 0(1.75ppm) O=C(NCCCC[N+]([O-])(C)C)C True
  181.09802 18 [C9H18N2O2-5H]- 181.098249 0(1.37ppm) O=C(NC)CCC(=O)NCCCC True
  212.14019 78 [C10H21N3O2-3H]- 212.140449 0(1.18ppm) O=C(NCCN)CCC(=O)NCCCC True
  226.21737 55 [C14H29NO-H]- 226.217638 0(1.05ppm) O=C(N)CCCCCCCCCCCCC True
  227.20132 25 [C12H28N3O-3H]- 227.20031 0.001(4.36ppm) O=C(NCCCC[NH+](C)C)CCCNCC True
  240.23308 14 [C15H31NO-H]- 240.233294 0(0.81ppm) O=C(NC)CCCCCCCCCCCCC True
  269.25961 999 [C16H34N2O-H]- 269.259844 0(0.91ppm) O=C(NCCN)CCCCCCCCCCCCC True
  323.27015 161 [C19H38N2O2-3H]- 323.270408 0(0.95ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CC True
  350.28091 200 [C20H41N3O2-5H]- 350.281309 0(1.17ppm) O=C(N)CCCNCCNC(=O)CCCCCCCCCCCCC True
  351.26496 245 [C20H38N2O3-3H]- 351.265312 0(0.89ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  368.29147 125 [C20H39N3O3-H]- 368.291857 0(0.97ppm) O=C(N)CCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  422.33836 154 [C24H47N3O3-3H]- 422.338829 0.001(1.25ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC True
  451.36482 135 [C25H52N4O3-5H]- 451.365354 0.001(1.23ppm) O=C(NCCNCCCC(=O)NCCCC[NH+]([O-])C)CCCCCCCCCCCCC True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.99835 0.02691 5
  82.02957 0.02794 5
  97.04048 0.0393 8
  98.02459 2.84052 550
  115.05098 0.05044 10
  140.08273 0.28082 54
  141.06677 0.14206 27
  151.08741 0.07065 14
  152.07149 0.75728 147
  153.10311 0.05744 11
  154.08705 0.08376 16
  158.09329 0.40329 78
  171.11364 0.10558 20
  181.09802 0.09136 18
  212.14019 0.40111 78
  226.21737 0.28646 55
  227.20132 0.12838 25
  240.23308 0.07381 14
  255.23267 0.17421 34
  269.25961 5.16127 999
  283.26392 0.13572 26
  323.27015 0.8309 161
  350.28091 1.03231 200
  351.26496 1.26342 245
  368.29147 0.64711 125
  422.33836 0.79429 154
  451.36482 0.69756 135
//