ACCESSION: MSBNK-MSSJ-MSJ04168
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M-H]-; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0002-1390000000-c12cd64507b02f3d2124
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99826 11 [CH3NO-3H]- 41.998539 0(6.64ppm) O=CN True
  98.02440 199 [C4H7NO2-3H]- 98.02475 0(3.57ppm) O=CCCC(=O)N True
  115.05092 11 [C4H8N2O2-H]- 115.051302 0(3.49ppm) O=C(N)CCC(=O)N True
  152.10759 34 [C9H19NO-5H]- 152.108091 0(3.23ppm) O=C(NCCCCCC)CC True
  169.09774 34 [C8H16N2O2-3H]- 169.098259 0.001(3.3ppm) O=C(N)CCC(=O)NCCCC True
  180.10247 305 [C10H19NO2-5H]- 180.10301 0.001(2.83ppm) O=CCCC(=O)NCCCCCC True
  186.12422 19 [C8H17N3O2-H]- 186.124804 0.001(3.24ppm) O=C(N)CCC(=O)NCCCCN True
  197.12899 28 [C10H20N2O2-3H]- 197.129555 0.001(2.81ppm) O=C(N)CCC(=O)NCCCCCC True
  226.21700 139 [C14H29NO-H]- 226.217638 0.001(2.82ppm) O=C(N)CCCCCCCCCCCCC True
  268.20238 86 [C14H29N3O2-3H]- 268.203056 0.001(2.45ppm) O=C(NCCCCN)CCC(=O)NCCCCCC True
  280.26383 29 [C18H37NO-3H]- 280.26458 0.001(2.78ppm) O=C(NCCCC)CCCCCCCCCCCCC True
  297.29043 999 [C18H38N2O-H]- 297.291124 0.001(2.44ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.99826 0.378 11
  97.04033 0.377 11
  98.02440 6.732 199
  115.05092 0.366 11
  152.10759 1.146 34
  168.11372 0.403 12
  169.09774 1.137 34
  179.11843 2.273 67
  180.10247 10.289 305
  186.12422 0.653 19
  197.12899 0.947 28
  226.21700 4.683 139
  268.20238 2.909 86
  280.26383 0.995 29
  297.29043 33.726 999
//