ACCESSION: MSBNK-MSSJ-MSJ04063
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]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$NAME: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 455.360263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01pk-6930000000-4768f5c7b0365c2b2ecd
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99837 190 [CH5NO-5H]- 41.998537 0(3.97ppm) [O-][NH2+]C True
  55.01874 12 [C3H6O-3H]- 55.01894 0(3.63ppm) O=CCC True
  70.02963 56 [C3H7NO-3H]- 70.029838 0(2.98ppm) O=CNCC True
  72.04527 18 [C3H9NO-3H]- 72.045486 0(3ppm) [O-][N+](C)(C)C True
  84.04525 12 [C4H9NO-3H]- 84.045486 0(2.81ppm) O=C(NCC)C True
  85.04050 13 [C3H8N2O-3H]- 85.040733 0(2.74ppm) O=CNCCN True
  97.04048 68 [C4H10N2O-5H]- 97.040739 0(2.66ppm) O=C(NCCN)C True
  98.02459 999 [C4H7NO2-3H]- 98.02475 0(1.63ppm) O=CCCC(=O)N True
  101.07185 36 [C4H10N2O-H]- 101.072039 0(1.37ppm) O=C(NCCN)C True
  112.04014 24 [C5H9NO2-3H]- 112.040405 0(2.72ppm) O=CCCC(=O)NC True
  113.07178 75 [C5H12N2O-3H]- 113.072037 0(2.09ppm) O=C(NCCN)CC True
  115.08745 21 [C5H12N2O-H]- 115.087687 0(2.49ppm) O=C(NCCN)CC True
  122.07214 44 [C8H16O-6H]- 122.073716 0.002(13.23ppm) O=CCCCCCCC False
  141.06676 257 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=C(N)CCC(=O)NCC True
  152.10784 288 [C9H19NO-5H]- 152.108091 0(1.91ppm) O=C(NCCCCCC)CC True
  153.12815 41 [C10H20O-3H]- 153.128486 0(2.52ppm) O=CCCCCCCCCC True
  158.09324 23 [C6H13N3O2-H]- 158.093493 0(1.85ppm) O=C(N)CCC(=O)NCCN True
  170.15474 164 [C10H21NO-H]- 170.155031 0(1.95ppm) O=C(N)CCCCCCCCC True
  180.10278 536 [C10H19NO2-5H]- 180.10301 0(1.16ppm) O=CCCC(=O)NCCCCCC True
  181.13428 24 [C10H22N2O-5H]- 181.134641 0(1.88ppm) O=C(NCCN)CCCCCCC True
  182.11842 16 [C10H19NO2-3H]- 182.11866 0(1.43ppm) O=CCCC(=O)NCCCCCC True
  184.17039 146 [C11H23NO-H]- 184.170687 0(1.56ppm) O=C(NC)CCCCCCCCC True
  196.17036 33 [C12H25NO-3H]- 196.170692 0(1.49ppm) O=C(NCC)CCCCCCCCC True
  209.12926 24 [C11H22N2O2-5H]- 209.129545 0(1.17ppm) O=C(NC)CCC(=O)NCCCCCC True
  211.18130 50 [C12H26N2O-3H]- 211.181587 0(1.36ppm) O=C(NCCN)CCCCCCCCC True
  213.19697 795 [C12H26N2O-H]- 213.197237 0(1.11ppm) O=C(NCCN)CCCCCCCCC True
  240.17147 23 [C12H25N3O2-3H]- 240.171745 0(1.02ppm) O=C(NCCN)CCC(=O)NCCCCCC True
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.99837 1.661 190
  55.01874 0.101 12
  70.02963 0.494 56
  72.04527 0.161 18
  82.02967 0.082 9
  84.04525 0.104 12
  85.04050 0.111 13
  95.06123 0.076 9
  97.04048 0.597 68
  98.02459 8.751 999
  101.07185 0.311 36
  111.05608 0.073 8
  112.04014 0.207 24
  113.07178 0.657 75
  115.05110 0.073 8
  115.08745 0.182 21
  122.07214 0.387 44
  123.05616 0.475 54
  140.08270 0.631 72
  141.06676 2.252 257
  152.10784 2.52 288
  153.12815 0.357 41
  154.12344 0.091 10
  158.09324 0.198 23
  162.09226 0.227 26
  170.15474 1.437 164
  179.11872 1.222 140
  180.10278 4.691 536
  181.13428 0.211 24
  182.11842 0.14 16
  184.17039 1.275 146
  196.17036 0.293 33
  209.12926 0.207 24
  211.18130 0.437 50
  213.19697 6.965 795
  240.17147 0.199 23
//