ACCESSION: MSBNK-MSSJ-MSJ04159
RECORD_TITLE: 6-(4-{[4-(tetradecanoylamino)butyl]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$NAME: 6-(4-{[4-(tetradecanoylamino)butyl]amino}-4-oxobutanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-4-2-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₀H₆₀N₄O₄
CH$EXACT_MASS: 540.461440
CH$SMILES: [O-][N+](C)(C)CCCCCCNC(=O)CCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H60N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-28(35)31-25-18-19-26-33-30(37)23-22-29(36)32-24-17-14-15-20-27-34(2,3)38/h4-27H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)
CH$LINK: INCHIKEY ANWOMDHGUJWLAV-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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 541.468717
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0000090000-89d0320534c3b4cb9001
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  282.27864 25 [C18H37NO-H]+ 282.279132 0.001(1.89ppm) O=C(NCCCC)CCCCCCCCCCCCC True
  299.30518 17 [C18H38N2O+H]+ 299.305677 0(1.59ppm) O=C(NCCCCN)CCCCCCCCCCCCC True
  381.31043 31 [C22H42N2O3-H]+ 381.311176 0.001(2.03ppm) O=CCCC(=O)NCCCCNC(=O)CCCCCCCCCCCCC True
  541.46627 999 [C30H60N4O4+H]+ 541.468702 0.002(4.62ppm) O=C(NCCCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  282.27864 18.7 25
  299.30518 12.3 17
  381.31043 23.0 31
  541.46627 733.8 999
//