ACCESSION: MSBNK-MSSJ-MSJ04135
RECORD_TITLE: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-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$NAME: 6-(5-{[2-(tetradecanoylamino)ethyl]amino}-5-oxopentanamido)-N,N-dimethylhexan-1-amine N-oxide
CH$NAME: AAO 13-2-3-6
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₉H₅₈N₄O₄
CH$EXACT_MASS: 526.445790
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C29H58N4O4/c1-4-5-6-7-8-9-10-11-12-13-16-20-27(34)31-24-25-32-29(36)22-19-21-28(35)30-23-17-14-15-18-26-33(2,3)37/h4-26H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY AAHKVQDRDASXKV-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$FOCUSED_ION: PRECURSOR_M/Z 527.453067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0000090000-a3ce6fea665bdf861c04
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  196.13273 13 [C11H21NO2-3H]+ 196.133203 0(2.56ppm) O=CCCCC(=O)NCCCCCC True
  254.24716 20 [C16H33NO-H]+ 254.247837 0.001(2.5ppm) O=C(NCC)CCCCCCCCCCCCC True
  466.39921 29 [C27H53N3O3-H]+ 466.400318 0.001(2.4ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC True
  527.45076 999 [C29H58N4O4+H]+ 527.453077 0.002(4.51ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CCCC(=O)NCCCCCC[N+]([O-])(C)C True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  196.13273 8.3 13
  254.24716 12.4 20
  466.39921 18.5 29
  527.45076 630.4 999
//