ACCESSION: MSBNK-MSSJ-MSJ04119
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00kb-9550000000-d17c817140a680f9a1c7
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99834 86 [CH3NO-3H]- 41.998539 0(4.73ppm) O=CN True
  70.02970 26 [C3H7NO-3H]- 70.029838 0(1.98ppm) O=CNCC True
  82.02967 21 [C4H9NO-5H]- 82.029836 0(2.03ppm) O=C(NCC)C True
  97.04045 76 [C4H10N2O-5H]- 97.040739 0(2.97ppm) O=C(NCCN)C True
  98.02460 999 [C4H7NO2-3H]- 98.02475 0(1.53ppm) O=CCCC(=O)N True
  101.07183 16 [C4H10N2O-H]- 101.072039 0(2.36ppm) O=C(NCCN)C True
  113.07185 69 [C5H14N2O-5H]- 113.072034 0(1.19ppm) [O-][NH+](C)CCCCN True
  115.05120 26 [C4H8N2O2-H]- 115.051302 0(0.89ppm) O=C(N)CCC(=O)N True
  122.07210 21 [C8H16O-6H]- 122.073716 0.002(13.23ppm) O=CCCCCCCC False
  141.06678 117 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=C(N)CCC(=O)NCC True
  152.07157 91 [C8H15NO2-5H]- 152.071699 0(0.65ppm) O=CCCC(=O)NCCCC True
  153.10312 33 [C8H18N2O-5H]- 153.10333 0(1.5ppm) O=C(NCCN)CCCCC True
  154.08715 32 [C8H15NO2-3H]- 154.087349 0(1.61ppm) O=CCCC(=O)NCCCC True
  158.09332 85 [C6H13N3O2-H]- 158.093493 0(1.22ppm) O=C(N)CCC(=O)NCCN True
  181.09813 22 [C9H18N2O2-5H]- 181.098249 0(0.82ppm) O=C(NC)CCC(=O)NCCCC True
  209.19094 25 [C14H28O-3H]- 209.191093 0(0.92ppm) O=CCCCCCCCCCCCCC True
  226.21739 114 [C14H29NO-H]- 226.217638 0(1.05ppm) O=C(N)CCCCCCCCCCCCC True
  240.23310 76 [C15H31NO-H]- 240.233294 0(0.81ppm) O=C(NC)CCCCCCCCCCCCC True
  269.25966 537 [C16H34N2O-H]- 269.259844 0(0.53ppm) O=C(NCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.99834 0.17021 86
  70.02970 0.05169 26
  82.02967 0.04186 21
  97.04045 0.15065 76
  98.02460 1.97129 999
  101.07183 0.03203 16
  113.07185 0.13532 69
  115.05120 0.05096 26
  122.07210 0.04237 21
  123.05608 0.03062 16
  140.08272 0.48948 248
  141.06678 0.22995 117
  151.08742 0.03343 17
  152.07157 0.17906 91
  153.10312 0.06466 33
  154.08715 0.06350 32
  158.09332 0.16708 85
  181.09813 0.04310 22
  209.19094 0.04861 25
  226.21739 0.22536 114
  240.23310 0.15042 76
  269.25966 1.06012 537
//