ACCESSION: MSBNK-MSSJ-MSJ04167
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]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$NAME: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-4-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₀H₆₀N₄O₄
CH$EXACT_MASS: 540.461440
CH$SMILES: [O-][N+](C)(C)CCCCCCNC(=O)CCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H60N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-28(35)31-25-18-19-26-33-30(37)23-22-29(36)32-24-17-14-15-20-27-34(2,3)38/h4-27H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)
CH$LINK: INCHIKEY ANWOMDHGUJWLAV-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$FOCUSED_ION: PRECURSOR_M/Z 539.454163
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0190300000-96672ca80b36529a4255
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02442 74 [C4H7NO2-3H]- 98.02475 0(3.36ppm) O=CCCC(=O)N True
  180.10250 152 [C10H19NO2-5H]- 180.10301 0.001(2.83ppm) O=CCCC(=O)NCCCCCC True
  197.12901 19 [C10H20N2O2-3H]- 197.129555 0.001(2.81ppm) O=C(N)CCC(=O)NCCCCCC True
  226.21703 32 [C14H29NO-H]- 226.217638 0.001(2.82ppm) O=C(N)CCCCCCCCCCCCC True
  268.20242 77 [C14H29N3O2-3H]- 268.203056 0.001(2.45ppm) O=C(NCCCCN)CCC(=O)NCCCCCC True
  297.29046 999 [C18H38N2O-H]- 297.291124 0.001(2.1ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
  379.29570 57 [C22H42N2O3-3H]- 379.296623 0.001(2.43ppm) O=CCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC True
  478.40013 416 [C28H55N3O3-3H]- 478.40142 0.001(2.76ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
  507.42655 49 [C29H60N4O3-5H]- 507.427976 0.001(2.91ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCCNCCCCCC[NH+]([O-])C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  98.02442 3.920 74
  179.11845 0.976 18
  180.10250 8.078 152
  197.12901 1.029 19
  226.21703 1.710 32
  268.20242 4.077 77
  297.29046 53.064 999
  379.29570 3.016 57
  478.40013 22.076 416
  507.42655 2.608 49
//