ACCESSION: MSBNK-MSSJ-MSJ04148
RECORD_TITLE: 6-(4-{[3-(tetradecanoylamino)propyl]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$NAME: 6-(4-{[3-(tetradecanoylamino)propyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-3-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C29H58N4O4
CH$EXACT_MASS: 526.445790
CH$SMILES: O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C29H58N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-20-27(34)31-24-19-25-32-29(36)22-21-28(35)30-23-17-14-15-18-26-33(2,3)37/h4-26H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY
OMYAINPKEMZLND-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$SPLASH: splash10-014i-0390000000-673fc38fa92a21a0d235
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
58.06477 49 [C3H9N-H]+ 58.065124 0(6.1ppm) NCCC True
83.08507 13 [C6H14-3H]+ 83.085527 0(5.5ppm) CCCCCC True
98.09595 20 [C6H15N-3H]+ 98.096422 0(4.81ppm) NCCCCCC True
100.03886 60 [C4H7NO2-H]+ 100.039302 0(4.02ppm) O=CCCC(=O)N True
100.11158 37 [C6H15N-H]+ 100.112072 0(4.71ppm) NCCCCCC True
114.12719 14 [C7H18N-2H]+ 114.127722 0.001(4.58ppm) CCCCC[NH+](C)C False
128.14284 11 [C8H20N-2H]+ 128.143378 0.001(4.51ppm) CCCCCC[NH+](C)C False
140.07007 54 [C7H13NO2-3H]+ 140.070611 0.001(3.65ppm) O=CCCC(=O)NCCC True
157.09655 37 [C7H14N2O2-H]+ 157.097156 0.001(3.54ppm) O=C(N)CCC(=O)NCCC True
161.16429 13 [C8H20N2O+H]+ 161.164839 0.001(3.34ppm) [O-][N+](C)(C)CCCCCCN True
182.11699 141 [C10H19NO2-3H]+ 182.117563 0.001(3.09ppm) O=CCCC(=O)NCCCCCC True
211.20489 13 [C14H28O-H]+ 211.205646 0.001(3.53ppm) O=CCCCCCCCCCCCCC True
227.17467 16 [C12H24N2O2-H]+ 227.175403 0.001(3.1ppm) O=C(NCC)CCC(=O)NCCCCCC True
268.26223 999 [C17H35NO-H]+ 268.263477 0.001(4.76ppm) O=C(NCCC)CCCCCCCCCCCCC True
285.28916 36 [C17H36N2O+H]+ 285.290052 0.001(2.99ppm) O=C(NCCCN)CCCCCCCCCCCCC True
367.29446 28 [C21H40N2O3-H]+ 367.29552 0.001(2.78ppm) O=CCCC(=O)NCCCNC(=O)CCCCCCCCCCCCC True
527.45142 110 [C29H58N4O4+H]+ 527.453077 0.002(3.18ppm) O=C(NCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.06477 23.4 49
83.08507 6.1 13
98.09595 9.7 20
100.03886 28.7 60
100.11158 17.8 37
112.03881 4.3 9
114.12719 6.7 14
128.14284 5.3 11
139.08605 9.1 19
140.07007 25.8 54
157.09655 17.6 37
161.16429 6.2 13
182.11699 67.7 141
211.20489 6.0 13
227.17467 7.5 16
268.26223 478.0 999
285.28916 17.2 36
367.29446 13.6 28
527.45142 52.7 110
//
