ACCESSION: MSBNK-MSSJ-MSJ04154
RECORD_TITLE: 6-(4-{[3-(tetradecanoylamino)propyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-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$NAME: 6-(4-{[3-(tetradecanoylamino)propyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-3-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₉H₅₈N₄O₄
CH$EXACT_MASS: 526.445790
CH$SMILES: O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C29H58N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-20-27(34)31-24-19-25-32-29(36)22-21-28(35)30-23-17-14-15-18-26-33(2,3)37/h4-26H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY OMYAINPKEMZLND-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$FOCUSED_ION: PRECURSOR_M/Z 525.438513
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0191200000-122f9e51d0aaa2ec6e07
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02466 58 [C4H7NO2-3H]- 98.02475 0(0.91ppm) O=CCCC(=O)N True
  155.08258 13 [C7H14N2O2-3H]- 155.082603 0(0.02ppm) O=C(N)CCC(=O)NCCC True
  180.10292 129 [C10H19NO2-5H]- 180.10301 0(0.61ppm) O=CCCC(=O)NCCCCCC True
  226.21749 25 [C14H29NO-H]- 226.217638 0(0.61ppm) O=C(N)CCCCCCCCCCCCC True
  254.18733 104 [C13H27N3O2-3H]- 254.187401 0(0.4ppm) O=C(NCCCN)CCC(=O)NCCCCCC True
  283.27542 999 [C17H36N2O-H]- 283.275499 0(0.35ppm) O=C(NCCCN)CCCCCCCCCCCCC True
  365.28091 130 [C21H40N2O3-3H]- 365.280968 0(0.18ppm) O=CCCC(=O)NCCCNC(=O)CCCCCCCCCCCCC True
  464.38559 274 [C27H53N3O3-3H]- 464.385765 0(0.36ppm) O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
  493.41206 41 [C28H58N4O3-5H]- 493.412321 0(0.65ppm) O=C(NCCCCCC[NH+]([O-])C)CCCNCCCNC(=O)CCCCCCCCCCCCC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.99835 0.01590 3
  98.02466 0.31238 58
  137.07186 0.02181 4
  152.10804 0.03406 6
  155.08258 0.07203 13
  172.10914 0.04566 9
  180.10292 0.68836 129
  226.21749 0.13548 25
  236.17672 0.03198 6
  254.18733 0.55729 104
  283.27542 5.33965 999
  365.28091 0.69673 130
  446.37513 0.06440 12
  464.38559 1.46255 274
  493.41206 0.21813 41
//