ACCESSION: MSBNK-MSSJ-MSJ04089
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]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$NAME: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 511.422863
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1290200000-3d839f0b13c5211eb2dd
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02441 245 [C4H7NO2-3H]- 98.02475 0(3.46ppm) O=CCCC(=O)N True
  141.06659 20 [C6H12N2O2-3H]- 141.066948 0(2.47ppm) O=C(N)CCC(=O)NCC True
  152.10773 12 [C9H19NO-5H]- 152.108091 0(2.57ppm) O=C(NCCCCCC)CC True
  158.09308 11 [C6H13N3O2-H]- 158.093493 0(2.48ppm) O=C(N)CCC(=O)NCCN True
  180.10259 254 [C10H19NO2-5H]- 180.10301 0(2.27ppm) O=CCCC(=O)NCCCCCC True
  226.21715 28 [C14H29NO-H]- 226.217638 0.001(2.38ppm) O=C(N)CCCCCCCCCCCCC True
  240.17125 141 [C12H25N3O2-3H]- 240.171745 0.001(2.27ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  255.23244 136 [C14H32N3O-3H]- 255.231621 0.001(3.05ppm) O=C(NCCCCCC[NH+](C)C)CCCNCC True
  269.25920 999 [C16H34N2O-H]- 269.259844 0.001(2.39ppm) O=C(NCCN)CCCCCCCCCCCCC True
  351.26461 139 [C20H38N2O3-3H]- 351.265312 0.001(2.03ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  450.36912 322 [C26H51N3O3-3H]- 450.370109 0.001(2.24ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
  479.39566 60 [C27H56N4O3-5H]- 479.396665 0.001(2.01ppm) O=C(NCCNCCCC(=O)NCCCCCC[NH+]([O-])C)CCCCCCCCCCCCC True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  98.02441 9.931 245
  141.06659 0.809 20
  152.10773 0.495 12
  158.09308 0.438 11
  179.11856 1.081 27
  180.10259 10.320 254
  222.16071 1.095 27
  226.21715 1.157 28
  240.17125 5.712 141
  255.23244 5.521 136
  269.25920 40.570 999
  283.26341 1.283 32
  351.26461 5.645 139
  450.36912 13.067 322
  479.39566 2.445 60
//