ACCESSION: MSBNK-MSSJ-MSJ04098
RECORD_TITLE: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-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$NAME: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-1-amine N-oxide
CH$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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 499.42177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-2690000000-2da09a32eb91fa233bd3
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
41.03824 11 [C3H8-3H]+ 41.038575 0(8.18ppm) CCC True
44.04913 16 [C2H7N-H]+ 44.049476 0(7.86ppm) NCC True
58.06477 56 [C3H9N-H]+ 58.065124 0(6.1ppm) NCCC True
69.06949 23 [C5H12-3H]+ 69.069879 0(5.63ppm) CCCCC True
72.04401 10 [C3H7NO-H]+ 72.044391 0(5.29ppm) O=CNCC True
84.04403 20 [C4H9NO-3H]+ 84.044389 0(4.27ppm) O=C(NCC)C True
84.08040 24 [C5H13N-3H]+ 84.080774 0(4.44ppm) NCCCCC True
86.09604 38 [C5H13N-H]+ 86.096424 0(4.46ppm) NCCCCC True
98.05964 13 [C5H11NO-3H]+ 98.060037 0(4.05ppm) O=C(NCC)CC True
100.03893 161 [C4H7NO2-H]+ 100.039302 0(4.02ppm) O=CCCC(=O)N True
112.03890 26 [C5H9NO2-3H]+ 112.039308 0(3.64ppm) O=CCCC(=O)NC True
114.12730 11 [C7H18N-2H]+ 114.127722 0(3.7ppm) CCCCC[NH+](C)C False
126.05454 95 [C6H11NO2-3H]+ 126.054956 0(3.62ppm) O=CCCC(=O)NCC True
140.10651 32 [C8H17NO-3H]+ 140.106988 0(3.48ppm) O=C(NCCCCC)CC True
143.08104 71 [C6H12N2O2-H]+ 143.081501 0(3.5ppm) O=C(N)CCC(=O)NCC True
168.10153 161 [C9H17NO2-3H]+ 168.101907 0(2.42ppm) O=CCCC(=O)NCCCCC True
185.12802 15 [C9H18N2O2-H]+ 185.128452 0(2.44ppm) O=C(N)CCC(=O)NCCCCC True
253.26323 10 [C16H36N2-3H]+ 253.263818 0.001(2.44ppm) NCCNCCCCCCCCCCCCCC True
254.24715 999 [C16H33NO-H]+ 254.247837 0.001(2.9ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
39.02260 0.23 2
41.03824 1.12 11
43.05388 0.55 5
44.04913 1.69 16
57.06950 1.02 10
58.06477 5.81 56
69.06949 2.41 23
71.08511 0.60 6
72.04401 1.08 10
81.06948 0.43 4
82.02836 0.58 6
84.04403 2.06 20
84.08040 2.48 24
85.10075 0.50 5
86.09604 3.93 38
95.08511 0.73 7
98.05964 1.35 13
98.09601 0.65 6
99.05488 0.98 9
100.03893 16.63 161
112.03890 2.72 26
112.07527 0.89 9
114.12730 1.10 11
125.07054 10.69 103
126.05454 9.82 95
140.10651 3.30 32
142.09704 0.67 6
143.08104 7.35 71
167.11747 0.81 8
168.10153 16.66 161
185.12802 1.55 15
211.14373 0.82 8
253.26323 1.06 10
254.24715 103.47 999
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