ACCESSION: MSBNK-MSSJ-MSJ04149
RECORD_TITLE: 6-(4-{[3-(tetradecanoylamino)propyl]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$NAME: 6-(4-{[3-(tetradecanoylamino)propyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 527.453067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-2490000000-1c7853d3d8a5cdc56592
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  55.05383 20 [C4H10-3H]+ 55.054227 0(7.21ppm) CCCC True
  57.06944 12 [C4H10-H]+ 57.069877 0(7.66ppm) CCCC True
  58.06476 91 [C3H9N-H]+ 58.065124 0(6.27ppm) NCCC True
  71.08505 11 [C5H12-H]+ 71.085529 0(6.74ppm) CCCCC True
  83.08506 23 [C6H14-3H]+ 83.085527 0(5.62ppm) CCCCCC True
  84.04393 13 [C4H9NO-3H]+ 84.044389 0(5.46ppm) O=CNCCC True
  85.10069 13 [C6H14-H]+ 85.101177 0(5.72ppm) CCCCCC True
  98.09591 18 [C6H15N-3H]+ 98.096422 0.001(5.22ppm) NCCCCCC True
  100.03883 110 [C4H7NO2-H]+ 100.039302 0(5.02ppm) O=CCCC(=O)N True
  100.11154 36 [C6H15N-H]+ 100.112072 0.001(5.71ppm) NCCCCCC True
  112.03879 22 [C5H9NO2-3H]+ 112.039308 0.001(4.53ppm) O=CCCC(=O)NC True
  114.12716 15 [C7H18N-2H]+ 114.127722 0.001(4.58ppm) CCCCCC[NH2+]C False
  128.14282 12 [C8H20N-2H]+ 128.143378 0.001(4.51ppm) CCCCCC[NH+](C)C False
  140.07003 78 [C7H13NO2-3H]+ 140.070611 0.001(4.36ppm) O=CCCC(=O)NCCC True
  157.09652 37 [C7H14N2O2-H]+ 157.097156 0.001(4.18ppm) O=C(N)CCC(=O)NCCC True
  182.11696 84 [C10H19NO2-3H]+ 182.117563 0.001(3.09ppm) O=CCCC(=O)NCCCCCC True
  211.20486 29 [C14H28O-H]+ 211.205646 0.001(3.53ppm) O=CCCCCCCCCCCCCC True
  268.26239 999 [C17H35NO-H]+ 268.263477 0.001(4.01ppm) O=C(NCCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  30.03351 1.49 6
  55.05383 5.28 20
  57.06944 3.23 12
  58.06476 23.95 91
  71.08505 2.93 11
  72.04394 1.83 7
  81.06942 3.36 13
  83.08506 5.95 23
  84.04393 3.31 13
  85.10069 3.49 13
  95.08503 5.44 21
  98.09591 4.61 18
  100.03883 28.82 110
  100.11154 9.51 36
  109.10064 3.36 13
  112.03879 5.76 22
  112.07517 2.54 10
  114.12716 3.82 15
  123.11627 1.87 7
  126.12715 1.88 7
  128.14282 3.18 12
  139.08602 10.38 39
  140.07003 20.39 78
  157.09652 9.60 37
  182.11696 22.07 84
  211.20486 7.61 29
  268.26239 262.70 999
//