ACCESSION: MSBNK-MSSJ-MSJ04061
RECORD_TITLE: 6-(4-{[2-(decanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M-H]-; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-03di-2490000000-df558cdd3c39ec6b7cea
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
98.02462 313 [C4H7NO2-3H]- 98.02475 0(1.32ppm) O=CCCC(=O)N True
141.06681 43 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=C(N)CCC(=O)NCC True
152.10788 26 [C9H19NO-5H]- 152.108091 0(1.25ppm) O=C(NCCCCCC)CC True
158.09328 22 [C6H13N3O2-H]- 158.093493 0(1.22ppm) O=C(N)CCC(=O)NCCN True
170.15482 43 [C10H21NO-H]- 170.155031 0(1.36ppm) O=C(N)CCCCCCCCC True
180.10282 366 [C10H19NO2-5H]- 180.10301 0(1.16ppm) O=CCCC(=O)NCCCCCC True
184.17045 23 [C11H23NO-H]- 184.170687 0(1.01ppm) O=C(NC)CCCCCCCCC True
197.12933 16 [C10H20N2O2-3H]- 197.129555 0(1.29ppm) O=C(N)CCC(=O)NCCCCCC True
209.12934 11 [C11H22N2O2-5H]- 209.129545 0(1.17ppm) O=C(NC)CCC(=O)NCCCCCC True
213.19705 999 [C12H26N2O-H]- 213.197237 0(0.64ppm) O=C(NCCN)CCCCCCCCC True
240.17150 174 [C12H25N3O2-3H]- 240.171745 0(1.02ppm) O=C(NCCN)CCC(=O)NCCCCCC True
295.20248 87 [C16H30N2O3-3H]- 295.20272 0(0.75ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCC True
394.30709 118 [C22H43N3O3-3H]- 394.307518 0(1.06ppm) O=C(NCCNC(=O)CCCCCCCCC)CCC(=O)NCCCCCC True
423.33364 43 [C23H48N4O3-5H]- 423.334074 0(1.12ppm) O=C(NCCNCCCC(=O)NCCCCCC[NH+]([O-])C)CCCCCCCCC True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
41.99836 0.294 9
98.02462 10.161 313
140.08269 0.550 17
141.06681 1.409 43
152.10788 0.835 26
158.09328 0.703 22
170.15482 1.389 43
179.11877 1.456 45
180.10282 11.885 366
184.17045 0.753 23
197.12933 0.527 16
209.12934 0.360 11
211.18130 0.287 9
213.19705 32.467 999
222.16096 1.104 34
240.17150 5.643 174
295.20248 2.826 87
394.30709 3.850 118
423.33364 1.393 43
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