ACCESSION: MSBNK-MSSJ-MSJ04088
RECORD_TITLE: 6-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M-H]-; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0udi-0021900000-60696f99c802845cc307
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  98.02441 34 [C4H7NO2-3H]- 98.02475 0(3.46ppm) O=CCCC(=O)N True
  180.10264 35 [C10H19NO2-5H]- 180.10301 0(2.27ppm) O=CCCC(=O)NCCCCCC True
  240.17132 21 [C12H25N3O2-3H]- 240.171745 0(1.85ppm) O=C(NCCN)CCC(=O)NCCCCCC True
  255.23255 50 [C14H32N3O-3H]- 255.231621 0.001(3.45ppm) O=C(NCCCCCC[NH+](C)C)CCCNCC True
  269.25928 183 [C16H34N2O-H]- 269.259844 0.001(2.02ppm) O=C(NCCN)CCCCCCCCCCCCC True
  351.26478 129 [C20H38N2O3-3H]- 351.265312 0.001(1.46ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
  450.36930 999 [C26H51N3O3-3H]- 450.370109 0.001(1.8ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC True
  479.39584 26 [C27H56N4O3-5H]- 479.396665 0.001(1.8ppm) O=C(NCCNCCCC(=O)NCCCCCC[NH+]([O-])C)CCCCCCCCCCCCC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  98.02441 3.60 34
  180.10264 3.70 35
  240.17132 2.26 21
  255.23255 5.32 50
  269.25928 19.43 183
  351.26478 13.65 129
  450.36930 105.96 999
  479.39584 2.73 26
  496.39845 2.41 23
//