ACCESSION: MSBNK-MSSJ-MSJ04062
RECORD_TITLE: 6-(4-{[2-(decanoylamino)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$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 9-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₄H₄₈N₄O₄
CH$EXACT_MASS: 456.367540
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C24H48N4O4/c1-4-5-6-7-8-9-12-15-22(29)26-19-20-27-24(31)17-16-23(30)25-18-13-10-11-14-21-28(2,3)32/h4-21H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)
CH$LINK: INCHIKEY JCPCPGACRLHKHX-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$FOCUSED_ION: PRECURSOR_M/Z 455.360263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-4980000000-3d2bcf5f04553db4bbd3
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99835 47 [CH3NO-3H]- 41.998539 0(4.49ppm) O=CN True
  70.02963 14 [C3H7NO-3H]- 70.029838 0(2.98ppm) O=CNCC True
  97.04048 22 [C4H10N2O-5H]- 97.040739 0(2.66ppm) O=C(NCCN)C True
  98.02458 498 [C4H7NO2-3H]- 98.02475 0(1.73ppm) O=CCCC(=O)N True
  101.07179 17 [C4H10N2O-H]- 101.072039 0(2.36ppm) O=C(NCCN)C True
  113.07171 17 [C5H12N2O-3H]- 113.072037 0(2.98ppm) O=C(NCCN)CC True
  122.07213 18 [C8H16O-6H]- 122.073716 0.002(13.23ppm) O=CCCCCCCC False
  141.06671 142 [C6H12N2O2-3H]- 141.066948 0(1.76ppm) O=C(N)CCC(=O)NCC True
  152.10779 118 [C9H19NO-5H]- 152.108091 0(1.91ppm) O=C(NCCCCCC)CC True
  153.12815 16 [C10H20O-3H]- 153.128486 0(2.52ppm) O=CCCCCCCCCC True
  158.09321 33 [C6H13N3O2-H]- 158.093493 0(1.85ppm) O=C(N)CCC(=O)NCCN True
  170.15472 106 [C10H21NO-H]- 170.155031 0(1.95ppm) O=C(N)CCCCCCCCC True
  180.10273 498 [C10H19NO2-5H]- 180.10301 0(1.72ppm) O=CCCC(=O)NCCCCCC True
  181.13430 12 [C10H22N2O-5H]- 181.134641 0(1.88ppm) O=C(NCCN)CCCCCCC True
  182.11839 10 [C10H19NO2-3H]- 182.11866 0(1.43ppm) O=CCCC(=O)NCCCCCC True
  184.17034 85 [C11H23NO-H]- 184.170687 0(2.1ppm) O=C(NC)CCCCCCCCC True
  196.17036 17 [C12H25NO-3H]- 196.170692 0(1.49ppm) O=C(NCC)CCCCCCCCC True
  197.12929 12 [C10H20N2O2-3H]- 197.129555 0(1.29ppm) O=C(N)CCC(=O)NCCCCCC True
  209.12930 20 [C11H22N2O2-5H]- 209.129545 0(1.17ppm) O=C(NC)CCC(=O)NCCCCCC True
  211.18121 31 [C12H26N2O-3H]- 211.181587 0(1.83ppm) O=C(NCCN)CCCCCCCCC True
  213.19693 999 [C12H26N2O-H]- 213.197237 0(1.58ppm) O=C(NCCN)CCCCCCCCC True
  240.17137 84 [C12H25N3O2-3H]- 240.171745 0(1.44ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  269.19789 11 [C13H29N4O2-4H]- 269.198313 0(1.54ppm) O=C(NCCN)CCC(=O)NCCCCCC[NH2+]C False
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.99835 0.741 47
  70.02963 0.213 14
  72.04526 0.077 5
  85.04048 0.089 6
  97.04048 0.345 22
  98.02458 7.796 498
  101.07179 0.268 17
  112.04011 0.109 7
  113.07171 0.271 17
  115.05104 0.118 8
  115.08738 0.110 7
  122.07213 0.274 18
  123.05620 0.285 18
  140.08265 0.746 48
  141.06671 2.229 142
  152.10779 1.852 118
  153.12815 0.243 16
  158.09321 0.513 33
  162.09212 0.236 15
  170.15472 1.655 106
  179.11868 1.493 95
  180.10273 7.802 498
  181.13430 0.189 12
  182.11839 0.158 10
  184.17034 1.333 85
  196.17036 0.262 17
  197.12929 0.190 12
  209.12930 0.320 20
  211.18121 0.479 31
  213.19693 15.639 999
  222.16087 0.371 24
  240.17137 1.310 84
  269.19789 0.180 11
//