ACCESSION: MSBNK-MSSJ-MSJ04118
RECORD_TITLE: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-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$NAME: 4-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylbutan-1-amine N-oxide
CH$NAME: AAO 13-2-2-4
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C26H52N4O4
CH$EXACT_MASS: 484.398840
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C26H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24(31)28-21-22-29-26(33)19-18-25(32)27-20-15-16-23-30(2,3)34/h4-23H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
CH$LINK: INCHIKEY
CTOHDANFGPLBHW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 483.391563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014j-5491000000-35f2df8eedc1f4bf9ad4
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
41.99830 26 [CH3NO-3H]- 41.998539 0(5.69ppm) O=CN True
82.02958 14 [C4H9NO-5H]- 82.029836 0(3.12ppm) O=C(NCC)C True
97.04044 30 [C4H10N2O-5H]- 97.040739 0(3.08ppm) O=C(NCCN)C True
98.02455 755 [C4H7NO2-3H]- 98.02475 0(2.04ppm) O=CCCC(=O)N True
113.07181 32 [C5H12N2O-3H]- 113.072037 0(2.09ppm) O=C(NCCN)CC True
115.05109 23 [C4H8N2O2-H]- 115.051302 0(1.76ppm) O=CNCCNC=O True
141.06674 72 [C6H12N2O2-3H]- 141.066948 0(1.76ppm) O=CNCCNC(=O)CC True
152.07142 141 [C8H15NO2-5H]- 152.071699 0(1.96ppm) O=CCCC(=O)NCCCC True
153.10318 24 [C8H18N2O-5H]- 153.10333 0(0.85ppm) O=C(NCCN)CCCCC True
154.08713 25 [C8H15NO2-3H]- 154.087349 0(1.61ppm) O=CCCC(=O)NCCCC True
158.09315 124 [C6H13N3O2-H]- 158.093493 0(1.85ppm) O=C(N)CCC(=O)NCCN True
181.09784 29 [C9H18N2O2-5H]- 181.098249 0(2.48ppm) O=C(NC)CCC(=O)NCCCC True
212.14012 34 [C10H21N3O2-3H]- 212.140449 0(1.65ppm) O=C(NCCN)CCC(=O)NCCCC True
226.21716 116 [C14H29NO-H]- 226.217638 0(1.94ppm) O=C(N)CCCCCCCCCCCCC True
227.20132 23 [C12H28N3O-3H]- 227.20031 0.001(4.36ppm) O=C(NCCCC[NH+](C)C)CCCNCC True
240.23292 55 [C15H31NO-H]- 240.233294 0(1.64ppm) O=C(NC)CCCCCCCCCCCCC True
241.16661 21 [C11H25N4O2-4H]- 241.167002 0(1.67ppm) O=C(NCCN)CCC(=O)NCCCC[NH2+]C False
269.25944 999 [C16H34N2O-H]- 269.259844 0(1.65ppm) O=C(NCCN)CCCCCCCCCCCCC True
323.26993 130 [C19H38N2O2-3H]- 323.270408 0.001(1.57ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CC True
350.28078 65 [C20H41N3O2-5H]- 350.281309 0.001(1.45ppm) O=C(N)CCCNCCNC(=O)CCCCCCCCCCCCC True
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
41.99830 0.08929 26
70.02959 0.02662 8
82.02958 0.04817 14
97.04044 0.10216 30
98.02455 2.57547 755
101.07182 0.03258 10
113.07181 0.11074 32
115.05109 0.07817 23
140.08265 0.54035 159
141.06674 0.24655 72
151.08727 0.06214 18
152.07142 0.48008 141
153.10318 0.08156 24
154.08713 0.08689 25
158.09315 0.42346 124
181.09784 0.09778 29
212.14012 0.11553 34
226.21716 0.39462 116
227.20132 0.07957 23
240.23292 0.18633 55
241.16661 0.07112 21
255.23258 0.09829 29
269.25944 3.40561 999
323.26993 0.44397 130
350.28078 0.22287 65
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