ACCESSION: MSBNK-MSSJ-MSJ04103
RECORD_TITLE: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-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$NAME: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-1-amine N-oxide
CH$NAME: AAO 13-2-2-5
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C27H54N4O4
CH$EXACT_MASS: 498.41449
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C27H54N4O4/c1-4-5-6-7-8-9-10-11-12-13-15-18-25(32)29-22-23-30-27(34)20-19-26(33)28-21-16-14-17-24-31(2,3)35/h4-24H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
CH$LINK: INCHIKEY
LROKWYMBZTUWFQ-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$FOCUSED_ION: PRECURSOR_M/Z 497.407213
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-2291200000-5f81c77c5f6254f705f3
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
98.02461 314 [C4H7NO2-3H]- 98.02475 0(1.42ppm) O=CCCC(=O)N True
141.06683 23 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=C(N)CCC(=O)NCC True
158.09329 34 [C6H13N3O2-H]- 158.093493 0(1.22ppm) O=C(N)CCC(=O)NCCN True
166.08713 210 [C9H17NO2-5H]- 166.087354 0(1.53ppm) O=CCCC(=O)NCCCCC True
195.11369 12 [C10H20N2O2-5H]- 195.113904 0(1.05ppm) O=C(NC)CCC(=O)NCCCCC True
226.15590 114 [C11H23N3O2-3H]- 226.156105 0(0.91ppm) O=C(NCCN)CCC(=O)NCCCCC True
226.21743 33 [C14H29NO-H]- 226.217638 0(1.05ppm) O=C(N)CCCCCCCCCCCCC True
240.23305 13 [C15H31NO-H]- 240.233294 0(1.22ppm) O=C(NC)CCCCCCCCCCCCC True
269.25949 999 [C16H34N2O-H]- 269.259844 0(1.28ppm) O=C(NCCN)CCCCCCCCCCCCC True
323.27007 28 [C19H38N2O2-3H]- 323.270408 0(0.95ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CC True
350.28104 35 [C20H41N3O2-5H]- 350.281309 0(0.88ppm) O=C(N)CCCNCCNC(=O)CCCCCCCCCCCCC True
351.26490 145 [C20H38N2O3-3H]- 351.265312 0(1.17ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
368.29157 23 [C20H39N3O3-H]- 368.291857 0(0.7ppm) O=C(N)CCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
436.35390 233 [C25H49N3O3-3H]- 436.354454 0.001(1.27ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCC True
465.38039 77 [C26H54N4O3-5H]- 465.38101 0.001(1.31ppm) O=C(NCCNCCCC(=O)NCCCCC[NH+]([O-])C)CCCCCCCCCCCCC True
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
41.99843 0.0273 3
97.04048 0.0351 3
98.02461 3.3026 314
115.05110 0.0529 5
138.09233 0.0631 6
140.08272 0.221 21
141.06683 0.2379 23
158.09329 0.3624 34
165.10313 0.2272 22
166.08713 2.2084 210
183.11370 0.0903 9
195.11369 0.1259 12
208.14533 0.2055 20
226.15590 1.2029 114
226.21743 0.3497 33
240.23305 0.1404 13
269.25949 10.5029 999
323.27007 0.2898 28
350.28104 0.3636 35
351.26490 1.5259 145
368.29157 0.2445 23
436.35390 2.4525 233
465.38039 0.8097 77
//
