ACCESSION: MSBNK-MSSJ-MSJ04076
RECORD_TITLE: 6-(4-{[2-(dodecanoylamino)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$NAME: 6-(4-{[2-(dodecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 483.391563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-3690000000-bdb90c855f6a87ec1d8f
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
41.99832 28 [CH3NO-3H]- 41.998539 0(5.21ppm) O=CN True
97.04037 12 [C4H10N2O-5H]- 97.040739 0(3.8ppm) O=C(NCCN)C True
98.02447 386 [C4H7NO2-3H]- 98.02475 0(2.85ppm) O=CCCC(=O)N True
101.07170 11 [C4H10N2O-H]- 101.072039 0(3.35ppm) O=C(NCCN)C True
122.07193 11 [C8H16O-6H]- 122.073716 0.002(14.87ppm) O=CCCCCCCC False
141.06651 97 [C6H12N2O2-3H]- 141.066948 0(3.17ppm) O=C(N)CCC(=O)NCC True
152.10761 75 [C9H19NO-5H]- 152.108091 0(3.23ppm) O=C(NCCCCCC)CC True
158.09306 29 [C6H13N3O2-H]- 158.093493 0(2.48ppm) O=C(N)CCC(=O)NCCN True
180.10249 421 [C10H19NO2-5H]- 180.10301 0.001(2.83ppm) O=CCCC(=O)NCCCCCC True
198.18573 82 [C12H25NO-H]- 198.186342 0.001(3.24ppm) O=C(N)CCCCCCCCCCC True
209.12899 17 [C11H22N2O2-5H]- 209.129545 0.001(2.6ppm) O=C(NC)CCC(=O)NCCCCCC True
212.20137 62 [C13H27NO-H]- 212.201983 0.001(2.75ppm) O=C(NC)CCCCCCCCCCC True
239.21222 21 [C14H30N2O-3H]- 239.212883 0.001(2.85ppm) O=C(NCCN)CCCCCCCCCCC True
240.17106 100 [C12H25N3O2-3H]- 240.171745 0.001(2.69ppm) O=C(NCCN)CCC(=O)NCCCCCC True
241.22784 999 [C14H30N2O-H]- 241.228533 0.001(3.04ppm) O=C(NCCN)CCCCCCCCCCC True
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
41.99832 0.572 28
70.02958 0.140 7
97.04037 0.249 12
98.02447 7.974 386
101.07170 0.232 11
113.07162 0.193 9
122.07193 0.221 11
123.05596 0.217 10
140.08246 0.710 34
141.06651 2.016 97
152.10761 1.558 75
158.09306 0.595 29
179.11845 1.423 69
180.10249 8.710 421
198.18573 1.705 82
209.12899 0.357 17
212.20137 1.278 62
222.16053 0.498 24
239.21222 0.428 21
240.17106 2.066 100
241.22784 20.659 999
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