ACCESSION: MSBNK-MSSJ-MSJ04181
RECORD_TITLE: 6-(4-{[5-(tetradecanoylamino)pentyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M-H]-; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0006-0105900000-6016fa94896b6bfcffca
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02463 83 [C4H7NO2-3H]- 98.02475 0(1.22ppm) O=CCCC(=O)N True
  180.10291 166 [C10H19NO2-5H]- 180.10301 0(0.61ppm) O=CCCC(=O)NCCCCCC True
  197.12944 23 [C10H20N2O2-3H]- 197.129555 0(0.78ppm) O=C(N)CCC(=O)NCCCCCC True
  226.21756 19 [C14H29NO-H]- 226.217638 0(0.17ppm) O=C(N)CCCCCCCCCCCCC True
  282.21866 44 [C15H31N3O2-3H]- 282.218712 0(0.04ppm) O=C(NCCCCCN)CCC(=O)NCCCCCC True
  311.30670 439 [C19H40N2O-H]- 311.30678 0(0.26ppm) O=C(NCCCCCN)CCCCCCCCCCCCC True
  365.31727 23 [C22H44N2O2-3H]- 365.317344 0(0.12ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CC True
  392.32804 18 [C23H47N3O2-5H]- 392.328245 0(0.62ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCCN True
  393.31209 141 [C23H44N2O3-3H]- 393.312279 0(0.45ppm) O=CCCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC True
  410.33885 27 [C23H45N3O3-H]- 410.338823 0(0.06ppm) O=C(N)CCC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC True
  492.41680 999 [C29H57N3O3-3H]- 492.417076 0(0.56ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
  521.44326 78 [C30H62N4O3-5H]- 521.443601 0(0.77ppm) O=C(NCCCCCNC(=O)CCCCCCCCCCCCC)CCCNCCCCCC[NH+]([O-])C True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.99839 0.0209 3
  98.02463 0.5833 83
  115.05112 0.0249 4
  152.10786 0.0434 6
  179.11883 0.1135 16
  180.10291 1.1697 166
  183.11373 0.0396 6
  197.12944 0.1619 23
  226.21756 0.1362 19
  265.19199 0.0557 8
  282.21866 0.313 44
  311.30670 3.0908 439
  365.31727 0.1597 23
  392.32804 0.1287 18
  393.31209 0.9911 141
  410.33885 0.1909 27
  474.40633 0.1181 17
  492.41680 7.0394 999
  521.44326 0.5471 78
//