ACCESSION: MSBNK-MSSJ-MSJ04138
RECORD_TITLE: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-N,N-dimethylhexan-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$NAME: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 527.453067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-2790000000-3d5420ad26ab78f7e519
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
44.04903 14 [C2H7N-H]+ 44.049476 0(10.13ppm) NCC True
55.05375 16 [C4H10-3H]+ 55.054227 0(8.67ppm) CCCC True
58.06467 97 [C3H9N-H]+ 58.065124 0(7.82ppm) NCCC True
83.08497 14 [C6H14-3H]+ 83.085527 0.001(6.7ppm) CCCCCC True
86.05951 84 [C4H9NO-H]+ 86.060039 0.001(6.15ppm) O=C(NCC)C True
98.05946 41 [C5H11NO-3H]+ 98.060037 0.001(5.88ppm) O=C(NCC)CC True
98.09583 18 [C6H15N-3H]+ 98.096422 0.001(6.03ppm) NCCCCCC True
100.11146 33 [C6H15N-H]+ 100.112072 0.001(5.71ppm) NCCCCCC True
112.07505 13 [C6H13NO-3H]+ 112.075693 0.001(5.29ppm) O=C(NCC)CCC True
114.05432 58 [C5H9NO2-H]+ 114.054958 0.001(5.77ppm) O=CCCCC(=O)N True
114.12707 17 [C7H18N-2H]+ 114.127722 0.001(5.45ppm) CCCCCC[NH2+]C False
126.05428 18 [C6H11NO2-3H]+ 126.054956 0.001(5.2ppm) O=CCCCC(=O)NC True
128.14274 16 [C8H20N-2H]+ 128.143378 0.001(5.29ppm) CCCCCC[NH+](C)C False
140.06993 192 [C7H13NO2-3H]+ 140.070611 0.001(5.08ppm) O=CCCCC(=O)NCC True
157.09640 49 [C7H14N2O2-H]+ 157.097156 0.001(4.81ppm) O=C(N)CCCC(=O)NCC True
168.13754 248 [C10H21NO-3H]+ 168.138284 0.001(4.66ppm) O=C(NCCCCCC)CCC True
196.13239 105 [C11H21NO2-3H]+ 196.133203 0.001(4.09ppm) O=CCCCC(=O)NCCCCCC True
253.26278 18 [C16H36N2-3H]+ 253.263818 0.001(4.02ppm) NCCNCCCCCCCCCCCCCC True
254.24680 999 [C16H33NO-H]+ 254.247837 0.001(4.08ppm) O=C(NCC)CCCCCCCCCCCCC True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
43.05378 0.455 6
44.04903 1.092 14
55.05375 1.280 16
58.06467 7.657 97
83.08497 1.095 14
84.08020 0.613 8
86.05951 6.609 84
98.05946 3.212 41
98.09583 1.439 18
100.11146 2.604 33
112.07505 1.064 13
114.05432 4.625 58
114.12707 1.315 17
126.05428 1.446 18
128.14274 1.259 16
139.08592 7.960 101
140.06993 15.191 192
157.09640 3.884 49
168.13754 19.602 248
196.13239 8.275 105
253.26278 1.456 18
254.24680 79.048 999
//
