ACCESSION: MSBNK-MSSJ-MSJ04091
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C28H56N4O4
CH$EXACT_MASS: 512.43014
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C28H56N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-26(33)30-23-24-31-28(35)21-20-27(34)29-22-17-14-15-18-25-32(2,3)36/h4-25H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
CH$LINK: INCHIKEY
HKHAONIZDAFOSP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 511.422863
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-015a-5790000000-d41a2db660d4b7d5fd25
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
41.99828 99 [CH3NO-3H]- 41.998539 0(6.16ppm) O=CN True
70.02949 23 [C3H7NO-3H]- 70.029838 0(4.97ppm) O=CNCC True
97.04039 37 [C4H10N2O-5H]- 97.040739 0(3.59ppm) O=C(NCCN)C True
98.02438 736 [C4H7NO2-3H]- 98.02475 0(3.77ppm) O=CCCC(=O)N True
101.07164 25 [C4H10N2O-H]- 101.072039 0(4.34ppm) O=C(NCCN)C True
113.07163 39 [C5H12N2O-3H]- 113.072037 0(3.86ppm) O=C(NCCN)CC True
122.07196 32 [C8H16O-6H]- 122.073716 0.002(14.05ppm) O=CCCCCCCC False
141.06655 202 [C6H12N2O2-3H]- 141.066948 0(3.17ppm) O=C(N)CCC(=O)NCC True
152.10765 206 [C9H19NO-5H]- 152.108091 0(2.57ppm) O=C(NCCCCCC)CC True
158.09309 31 [C6H13N3O2-H]- 158.093493 0(2.48ppm) O=C(N)CCC(=O)NCCN True
180.10252 571 [C10H19NO2-5H]- 180.10301 0.001(2.83ppm) O=CCCC(=O)NCCCCCC True
209.12905 26 [C11H22N2O2-5H]- 209.129545 0.001(2.6ppm) O=C(NC)CCC(=O)NCCCCCC True
209.19060 38 [C14H28O-3H]- 209.191093 0(2.36ppm) O=CCCCCCCCCCCCCC True
226.21710 131 [C14H29NO-H]- 226.217638 0.001(2.38ppm) O=C(N)CCCCCCCCCCCCC True
240.17118 49 [C12H25N3O2-3H]- 240.171745 0.001(2.27ppm) O=C(NCCN)CCC(=O)NCCCCCC True
240.23270 127 [C15H31NO-H]- 240.233294 0.001(2.47ppm) O=C(NC)CCCCCCCCCCCCC True
252.23273 31 [C16H33NO-3H]- 252.233284 0.001(2.31ppm) O=C(NCC)CCCCCCCCCCCCC True
255.23229 119 [C14H32N3O-3H]- 255.231621 0.001(2.66ppm) O=C(NCCCCCC[NH+](C)C)CCCNCC True
267.24354 36 [C16H34N2O-3H]- 267.244194 0.001(2.6ppm) O=C(NCCN)CCCCCCCCCCCCC True
269.25912 999 [C16H34N2O-H]- 269.259844 0.001(2.76ppm) O=C(NCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
41.99828 1.288 99
70.02949 0.297 23
97.04039 0.486 37
98.02438 9.582 736
101.07164 0.329 25
113.07163 0.510 39
122.07196 0.414 32
123.05600 0.438 34
140.08248 0.824 63
141.06655 2.634 202
152.10765 2.680 206
158.09309 0.401 31
162.09197 0.279 21
179.11850 1.489 114
180.10252 7.434 571
209.12905 0.337 26
209.19060 0.492 38
226.21710 1.700 131
240.17118 0.634 49
240.23270 1.659 127
252.23273 0.407 31
255.23229 1.552 119
267.24354 0.470 36
269.25912 13.013 999
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