ACCESSION: MSBNK-MSSJ-MSJ04169
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-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$NAME: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 539.454163
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-5890000000-d3747fea059bb0963590
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99827 92 [CH3NO-3H]- 41.998539 0(6.4ppm) O=CN True
  70.02951 23 [C3H7NO-3H]- 70.029838 0(4.69ppm) O=CNCC True
  83.06113 26 [C4H12N2-5H]- 83.061468 0(4.07ppm) NCCCCN True
  98.02445 740 [C4H7NO2-3H]- 98.02475 0(3.06ppm) O=CCCC(=O)N True
  115.05093 25 [C4H8N2O2-H]- 115.051302 0(3.49ppm) O=C(N)CCC(=O)N True
  141.10298 24 [C7H18N2O-5H]- 141.10333 0(2.34ppm) [O-][NH+](C)CCCCCCN True
  152.10768 225 [C9H19NO-5H]- 152.108091 0(2.57ppm) O=C(NCCCCCC)CC True
  169.09780 118 [C8H16N2O2-3H]- 169.098259 0(2.71ppm) O=C(N)CCC(=O)NCCCC True
  180.10255 688 [C10H19NO2-5H]- 180.10301 0(2.27ppm) O=CCCC(=O)NCCCCCC True
  186.12428 33 [C8H17N3O2-H]- 186.124804 0(2.71ppm) O=C(N)CCC(=O)NCCCCN True
  197.12908 27 [C10H20N2O2-3H]- 197.129555 0(2.31ppm) O=C(N)CCC(=O)NCCCCCC True
  209.12904 29 [C11H22N2O2-5H]- 209.129545 0.001(2.6ppm) O=C(NC)CCC(=O)NCCCCCC True
  226.21710 464 [C14H29NO-H]- 226.217638 0.001(2.38ppm) O=C(N)CCCCCCCCCCCCC True
  268.20245 58 [C14H29N3O2-3H]- 268.203056 0.001(2.07ppm) O=C(NCCCCN)CCC(=O)NCCCCCC True
  268.26397 38 [C17H35NO-H]- 268.264574 0.001(2.14ppm) O=C(NCCC)CCCCCCCCCCCCC True
  280.26395 67 [C18H37NO-3H]- 280.26458 0.001(2.42ppm) O=C(NCCCC)CCCCCCCCCCCCC True
  297.29056 999 [C18H38N2O-H]- 297.291124 0.001(1.76ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.99827 0.775 92
  70.02951 0.197 23
  83.06113 0.219 26
  97.04038 0.622 74
  98.02445 6.240 740
  115.05093 0.212 25
  141.10298 0.199 24
  151.08724 0.571 68
  152.10768 1.895 225
  162.09202 0.219 26
  168.11384 0.448 53
  169.09780 0.997 118
  179.11853 1.812 215
  180.10255 5.799 688
  186.12428 0.281 33
  197.12908 0.230 27
  209.12904 0.242 29
  226.21710 3.910 464
  268.20245 0.488 58
  268.26397 0.321 38
  280.26395 0.564 67
  297.29056 8.420 999
//