ACCESSION: MSBNK-MSSJ-MSJ04075
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 11-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C26H52N4O4
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-12-13-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY
LAUJPLVJNSMKFS-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$FOCUSED_ION: PRECURSOR_M/Z 483.391563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-2390100000-d1e08837ebc180a613a1
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
98.02455 281 [C4H7NO2-3H]- 98.02475 0(2.04ppm) O=CCCC(=O)N True
141.06662 30 [C6H12N2O2-3H]- 141.066948 0(2.47ppm) O=C(N)CCC(=O)NCC True
152.10770 18 [C9H19NO-5H]- 152.108091 0(2.57ppm) O=C(NCCCCCC)CC True
158.09312 15 [C6H13N3O2-H]- 158.093493 0(2.48ppm) O=C(N)CCC(=O)NCCN True
180.10260 311 [C10H19NO2-5H]- 180.10301 0(2.27ppm) O=CCCC(=O)NCCCCCC True
197.12920 14 [C10H20N2O2-3H]- 197.129555 0(1.8ppm) O=C(N)CCC(=O)NCCCCCC True
198.18585 36 [C12H25NO-H]- 198.186342 0(2.23ppm) O=C(N)CCCCCCCCCCC True
212.20149 16 [C13H27NO-H]- 212.201983 0(2.27ppm) O=C(NC)CCCCCCCCCCC True
240.17123 165 [C12H25N3O2-3H]- 240.171745 0.001(2.27ppm) O=C(NCCN)CCC(=O)NCCCCCC True
241.22807 999 [C14H30N2O-H]- 241.228533 0(1.79ppm) O=C(NCCN)CCCCCCCCCCC True
323.23333 116 [C18H34N2O3-3H]- 323.234031 0.001(2.26ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCC True
422.33770 213 [C24H47N3O3-3H]- 422.338829 0.001(2.67ppm) O=C(NCCNC(=O)CCCCCCCCCCC)CCC(=O)NCCCCCC True
451.36403 55 [C25H52N4O3-5H]- 451.365354 0.001(3ppm) O=C(NCCNCCCC(=O)NCCCCCC[NH+]([O-])C)CCCCCCCCCCC True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
41.99836 0.266 6
98.02455 11.563 281
140.08252 0.492 12
141.06662 1.216 30
152.10770 0.721 18
158.09312 0.629 15
179.11854 1.443 35
180.10260 12.813 311
197.12920 0.585 14
198.18585 1.481 36
212.20149 0.668 16
222.16068 1.283 31
240.17123 6.811 165
241.22807 41.119 999
323.23333 4.765 116
422.33770 8.752 213
451.36403 2.284 55
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