ACCESSION: MSBNK-MSSJ-MSJ04105
RECORD_TITLE: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M-H]-; CE 60 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$NAME: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-1-amine N-oxide
CH$NAME: AAO 13-2-2-5
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₇H₅₄N₄O₄
CH$EXACT_MASS: 498.41449
CH$SMILES: O=C(NCCNC(=O)CCCCCCCCCCCCC)CCC(=O)NCCCCC[N+]([O-])(C)C
CH$IUPAC: InChI=1S/C27H54N4O4/c1-4-5-6-7-8-9-10-11-12-13-15-18-25(32)29-22-23-30-27(34)20-19-26(33)28-21-16-14-17-24-31(2,3)35/h4-24H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
CH$LINK: INCHIKEY LROKWYMBZTUWFQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 497.407213
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014j-8890000000-c949c3582887eb6407cf
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99838 92 [CH3NO-3H]- 41.998539 0(3.78ppm) O=CN True
  70.02971 28 [C3H7NO-3H]- 70.029838 0(1.83ppm) O=CNCC True
  85.04051 11 [C3H8N2O-3H]- 85.040733 0(2.62ppm) O=CNCCN True
  97.04052 67 [C4H10N2O-5H]- 97.040739 0(2.25ppm) O=C(NCCN)C True
  98.02458 999 [C4H7NO2-3H]- 98.02475 0(1.73ppm) O=CCCC(=O)N True
  101.07185 26 [C4H10N2O-H]- 101.072039 0(1.37ppm) O=C(NCCN)C True
  112.04011 13 [C5H9NO2-3H]- 112.040405 0(2.72ppm) O=CCCC(=O)NC True
  113.07181 47 [C5H12N2O-3H]- 113.072037 0(2.09ppm) O=C(NCCN)CC True
  115.05106 20 [C4H8N2O2-H]- 115.051302 0(1.76ppm) O=C(N)CCC(=O)N True
  115.08742 11 [C5H12N2O-H]- 115.087687 0(2.49ppm) O=C(NCCN)CC True
  122.07210 38 [C8H16O-6H]- 122.073716 0.002(13.23ppm) O=CCCCCCCC False
  138.09222 87 [C8H17NO-5H]- 138.092435 0(1.7ppm) O=C(NCCCCC)CC True
  141.06675 191 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=C(N)CCC(=O)NCC True
  158.09322 72 [C6H13N3O2-H]- 158.093493 0(1.85ppm) O=C(N)CCC(=O)NCCN True
  166.08708 343 [C9H17NO2-5H]- 166.087354 0(1.53ppm) O=CCCC(=O)NCCCCC True
  167.11882 17 [C9H20N2O-5H]- 167.118986 0(1.11ppm) O=C(NCCN)CCCCCC True
  168.10275 11 [C9H17NO2-3H]- 168.103004 0(1.22ppm) O=CCCC(=O)NCCCCC True
  195.11359 43 [C10H20N2O2-5H]- 195.113904 0(1.56ppm) O=C(NC)CCC(=O)NCCCCC True
  209.19076 38 [C14H28O-3H]- 209.191093 0(1.4ppm) O=CCCCCCCCCCCCCC True
  226.15570 28 [C11H23N3O2-3H]- 226.156105 0(1.79ppm) O=C(NCCN)CCC(=O)NCCCCC True
  226.21733 132 [C14H29NO-H]- 226.217638 0(1.49ppm) O=C(N)CCCCCCCCCCCCC True
  240.23294 123 [C15H31NO-H]- 240.233294 0(1.64ppm) O=C(NC)CCCCCCCCCCCCC True
  252.23310 31 [C16H33NO-3H]- 252.233284 0(0.73ppm) O=C(NCC)CCCCCCCCCCCCC True
  267.24378 33 [C16H34N2O-3H]- 267.244194 0(1.47ppm) O=C(NCCN)CCCCCCCCCCCCC True
  269.25940 862 [C16H34N2O-H]- 269.259844 0(1.65ppm) O=C(NCCN)CCCCCCCCCCCCC True
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.99838 0.33491 92
  70.02971 0.10001 28
  72.04533 0.03025 8
  82.02958 0.03110 9
  84.04526 0.02594 7
  85.04051 0.03878 11
  97.04052 0.24314 67
  98.02458 3.63066 999
  101.07185 0.09338 26
  112.04011 0.04841 13
  113.07181 0.17174 47
  115.05106 0.07256 20
  115.08742 0.03973 11
  122.07210 0.13642 38
  123.05617 0.09740 27
  138.09222 0.31728 87
  140.08266 0.57298 158
  141.06675 0.69490 191
  148.07656 0.04311 12
  158.09322 0.26230 72
  165.10305 0.25535 70
  166.08708 1.24514 343
  167.11882 0.06344 17
  168.10275 0.03882 11
  195.11359 0.15504 43
  209.19076 0.13959 38
  226.15570 0.10135 28
  226.21733 0.47934 132
  240.23294 0.44764 123
  252.23310 0.11312 31
  267.24378 0.12033 33
  269.25940 3.13376 862
//