ACCESSION: MSBNK-MSSJ-MSJ04137
RECORD_TITLE: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-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$NAME: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-3-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C29H58N4O4
CH$EXACT_MASS: 526.445790
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C29H58N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-20-27(34)31-24-25-32-29(36)22-19-21-28(35)30-23-17-14-15-18-26-33(2,3)37/h4-26H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY
AAHKVQDRDASXKV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 527.453067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-1890010000-8f99c08d022224d82833
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06468 66 [C3H9N-H]+ 58.065124 0(7.65ppm) NCCC True
86.05953 34 [C4H9NO-H]+ 86.060039 0.001(5.92ppm) O=C(NCC)C True
98.05949 21 [C5H11NO-3H]+ 98.060037 0.001(5.58ppm) O=C(NCC)CC True
98.09586 24 [C6H15N-3H]+ 98.096422 0.001(5.72ppm) NCCCCCC True
100.11150 37 [C6H15N-H]+ 100.112072 0.001(5.71ppm) NCCCCCC True
114.05437 67 [C5H9NO2-H]+ 114.054958 0.001(4.89ppm) O=CCCCC(=O)N True
114.12712 20 [C7H18N-2H]+ 114.127722 0.001(5.45ppm) CCCCC[NH+](C)C False
126.05433 22 [C6H11NO2-3H]+ 126.054956 0.001(5.2ppm) O=CCCCC(=O)NC True
126.12709 11 [C8H20N-4H]+ 126.127728 0.001(4.98ppm) CCCCCC[NH+](C)C False
128.14274 23 [C8H20N-2H]+ 128.143378 0.001(5.29ppm) CCCCCC[NH+](C)C False
140.06996 159 [C7H13NO2-3H]+ 140.070611 0.001(4.36ppm) O=CCCCC(=O)NCC True
157.09643 81 [C7H14N2O2-H]+ 157.097156 0.001(4.81ppm) O=C(N)CCCC(=O)NCC True
161.16411 11 [C8H20N2O+H]+ 161.164839 0.001(4.58ppm) [O-][N+](C)(C)CCCCCCN True
168.13757 155 [C10H21NO-3H]+ 168.138284 0.001(4.07ppm) O=C(NCCCCCC)CCC True
196.13246 312 [C11H21NO2-3H]+ 196.133203 0.001(3.58ppm) O=CCCCC(=O)NCCCCCC True
238.19045 35 [C13H30N3O-6H]+ 238.191393 0.001(4.17ppm) O=C(NCCCCCC[NH+](C)C)CCCCN False
239.17448 17 [C13H26N2O2-3H]+ 239.175409 0.001(3.8ppm) O=C(NCC)CCCC(=O)NCCCCCC True
253.26281 26 [C16H36N2-3H]+ 253.263818 0.001(4.02ppm) NCCNCCCCCCCCCCCCCC True
254.24681 999 [C16H33NO-H]+ 254.247837 0.001(4.08ppm) O=C(NCC)CCCCCCCCCCCCC True
527.45116 141 [C29H58N4O4+H]+ 527.453077 0.002(3.56ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.06468 7.22 66
83.08499 1.07 10
86.05953 3.76 34
98.05949 2.28 21
98.09586 2.58 24
100.11150 4.04 37
114.05437 7.37 67
114.12712 2.18 20
126.05433 2.45 22
126.12709 1.23 11
128.14274 2.53 23
139.08595 8.58 78
140.06996 17.49 159
157.09643 8.85 81
161.16411 1.25 11
168.13757 17.02 155
196.13246 34.26 312
238.19045 3.82 35
239.17448 1.82 17
253.26281 2.89 26
254.24681 109.59 999
527.45116 15.51 141
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