ACCESSION: MSBNK-MSSJ-MSJ04182
RECORD_TITLE: 6-(4-{[5-(tetradecanoylamino)pentyl]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$NAME: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-5-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₁H₆₂N₄O₄
CH$EXACT_MASS: 554.477090
CH$SMILES: [O-][N+](C)(C)CCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C31H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-22-29(36)32-26-19-16-20-27-34-31(38)24-23-30(37)33-25-18-14-15-21-28-35(2,3)39/h4-28H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)
CH$LINK: INCHIKEY XULOUGQPJCXMFH-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$FOCUSED_ION: PRECURSOR_M/Z 553.469813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03ea-3729100000-eef26dc84508ffd45f8f
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99840 20 [CH3NO-3H]- 41.998539 0(3.3ppm) O=CN True
  98.02459 502 [C4H7NO2-3H]- 98.02475 0(1.63ppm) O=CCCC(=O)N True
  115.05110 21 [C4H8N2O2-H]- 115.051302 0(1.76ppm) O=C(N)CCC(=O)N True
  152.10784 68 [C9H19NO-5H]- 152.108091 0(1.91ppm) O=C(NCCCCCC)CC True
  166.08701 11 [C9H17NO2-5H]- 166.087354 0(2.13ppm) O=CCCC(=O)NCCCCC True
  180.10280 714 [C10H19NO2-5H]- 180.10301 0(1.16ppm) O=CCCC(=O)NCCCCCC True
  183.11362 46 [C9H18N2O2-3H]- 183.113899 0(1.63ppm) O=C(N)CCC(=O)NCCCCC True
  197.12926 60 [C10H20N2O2-3H]- 197.129555 0(1.29ppm) O=C(N)CCC(=O)NCCCCCC True
  200.14026 20 [C9H19N3O2-H]- 200.140444 0(0.72ppm) O=C(N)CCC(=O)NCCCCCN True
  209.12944 24 [C11H22N2O2-5H]- 209.129545 0(0.69ppm) O=C(NC)CCC(=O)NCCCCCC True
  226.21733 145 [C14H29NO-H]- 226.217638 0(1.49ppm) O=C(N)CCCCCCCCCCCCC True
  269.24828 19 [C15H34N3O-3H]- 269.247246 0.001(3.92ppm) O=C(NCCC)CCCNCCCCCC[NH+](C)C True
  282.21833 104 [C15H31N3O2-3H]- 282.218712 0(1.46ppm) O=C(NCCCCCN)CCC(=O)NCCCCCC True
  283.26401 22 [C16H36N3O-3H]- 283.262901 0.001(3.88ppm) O=C(NCCCC)CCCNCCCCCC[NH+](C)C True
  294.28013 21 [C19H39NO-3H]- 294.280235 0(0.46ppm) O=C(NCCCCC)CCCCCCCCCCCCC True
  311.30650 999 [C19H40N2O-H]- 311.30678 0(0.9ppm) O=C(NCCCCCN)CCCCCCCCCCCCC True
  349.32242 23 [C22H46N2O-5H]- 349.322446 0(0.13ppm) O=C(NCCCCCNCCC)CCCCCCCCCCCCC True
  365.31703 63 [C22H44N2O2-3H]- 365.317344 0(0.94ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CC True
  392.32782 32 [C23H47N3O2-5H]- 392.328245 0(1.13ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCCN True
  393.31193 138 [C23H44N2O3-3H]- 393.312279 0(0.96ppm) O=CCCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC True
  492.41653 266 [C29H57N3O3-3H]- 492.417076 0.001(1.17ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
  521.44331 82 [C30H62N4O3-5H]- 521.443601 0(0.58ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCCNCCCCCC[NH+]([O-])C True
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.99840 0.0413 20
  97.04046 0.0367 17
  98.02459 1.0605 502
  115.05110 0.0447 21
  152.10784 0.1430 68
  162.09223 0.0258 12
  166.08701 0.0232 11
  179.11878 0.2395 113
  180.10280 1.5080 714
  182.12961 0.0302 14
  183.11362 0.0974 46
  197.12926 0.1263 60
  200.14026 0.0424 20
  209.12944 0.0499 24
  226.21733 0.3066 145
  269.24828 0.0409 19
  282.21833 0.2207 104
  283.26401 0.0458 22
  294.28013 0.0446 21
  311.30650 2.1100 999
  349.32242 0.0477 23
  365.31703 0.1326 63
  392.32782 0.0671 32
  393.31193 0.2925 138
  492.41653 0.5608 266
  521.44331 0.1735 82
//