ACCESSION: MSBNK-MSSJ-MSJ04116
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-0024900000-f78967fa212a3ad59731
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02462 93 [C4H7NO2-3H]- 98.02475 0(1.32ppm) O=CCCC(=O)N True
  152.07153 33 [C8H15NO2-5H]- 152.071699 0(1.31ppm) O=CCCC(=O)NCCCC True
  171.11371 12 [C8H18N2O2-3H]- 171.113899 0(1.16ppm) O=C(NCCCC[N+]([O-])(C)C)C True
  212.14035 21 [C10H21N3O2-3H]- 212.140449 0(0.23ppm) O=C(NCCN)CCC(=O)NCCCC True
  227.20161 11 [C12H28N3O-3H]- 227.20031 0.001(5.68ppm) O=C(NCCCC[NH+](C)C)CCCNCC True
  269.25973 230 [C16H34N2O-H]- 269.259844 0(0.53ppm) O=C(NCCN)CCCCCCCCCCCCC True
  323.27031 19 [C19H38N2O2-3H]- 323.270408 0(0.34ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CC True
  350.28120 58 [C20H41N3O2-5H]- 350.281309 0(0.31ppm) O=C(N)CCCNCCNC(=O)CCCCCCCCCCCCC True
  351.26515 291 [C20H38N2O3-3H]- 351.265312 0(0.6ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  368.29161 167 [C20H39N3O3-H]- 368.291857 0(0.7ppm) O=C(N)CCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  422.33859 999 [C24H47N3O3-3H]- 422.338829 0(0.54ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC True
  451.36505 94 [C25H52N4O3-5H]- 451.365354 0(0.56ppm) O=C(NCCNCCCC(=O)NCCCC[NH+]([O-])C)CCCCCCCCCCCCC True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  98.02462 1.2445 93
  152.07153 0.4442 33
  158.09341 0.0824 6
  171.11371 0.1542 12
  212.14035 0.2844 21
  227.20161 0.1417 11
  255.23277 0.21 16
  269.25973 3.0766 230
  283.26392 0.1618 12
  323.27031 0.2583 19
  350.28120 0.7699 58
  351.26515 3.8829 291
  368.29161 2.2337 167
  422.33859 13.335 999
  451.36505 1.2614 94
  468.36764 0.3737 28
//