ACCESSION: MSBNK-MSSJ-MSJ04090
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₈H₅₆N₄O₄
CH$EXACT_MASS: 512.43014
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C28H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-26(33)30-23-24-31-28(35)21-20-27(34)29-22-17-14-15-18-25-32(2,3)36/h4-25H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
CH$LINK: INCHIKEY HKHAONIZDAFOSP-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$FOCUSED_ION: PRECURSOR_M/Z 511.422863
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2390000000-c0b155b92c64612d9c07
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99829 16 [CH3NO-3H]- 41.998539 0(5.92ppm) O=CN True
  98.02442 309 [C4H7NO2-3H]- 98.02475 0(3.36ppm) O=CCCC(=O)N True
  141.06660 65 [C6H12N2O2-3H]- 141.066948 0(2.47ppm) O=C(N)CCC(=O)NCC True
  152.10772 47 [C9H19NO-5H]- 152.108091 0(2.57ppm) O=C(NCCCCCC)CC True
  158.09312 23 [C6H13N3O2-H]- 158.093493 0(2.48ppm) O=C(N)CCC(=O)NCCN True
  180.10260 345 [C10H19NO2-5H]- 180.10301 0(2.27ppm) O=CCCC(=O)NCCCCCC True
  209.12916 14 [C11H22N2O2-5H]- 209.129545 0(1.65ppm) O=C(NC)CCC(=O)NCCCCCC True
  226.21719 64 [C14H29NO-H]- 226.217638 0(1.94ppm) O=C(N)CCCCCCCCCCCCC True
  227.20114 15 [C12H28N3O-3H]- 227.20031 0.001(3.48ppm) O=C(NCCCCCC[NH+](C)C)CCCN True
  240.17125 100 [C12H25N3O2-3H]- 240.171745 0.001(2.27ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  240.23277 43 [C15H31NO-H]- 240.233294 0(2.05ppm) O=C(NC)CCCCCCCCCCCCC True
  255.23246 123 [C14H32N3O-3H]- 255.231621 0.001(3.45ppm) O=C(NCCCCCC[NH+](C)C)CCCNCC True
  269.25923 999 [C16H34N2O-H]- 269.259844 0.001(2.39ppm) O=C(NCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.99829 0.623 16
  98.02442 11.793 309
  140.08253 0.944 25
  141.06660 2.468 65
  152.10772 1.790 47
  158.09312 0.887 23
  179.11854 1.891 50
  180.10260 13.170 345
  209.12916 0.530 14
  222.16075 0.864 23
  226.21719 2.432 64
  227.20114 0.582 15
  240.17125 3.837 100
  240.23277 1.651 43
  255.23246 4.680 123
  269.25923 38.141 999
  283.26343 1.039 27
//