ACCESSION: MSBNK-MSSJ-MSJ04104
RECORD_TITLE: 5-(4-{[2-(tetradecanoylamino)ethyl]amino}-4-oxobutanamido)-N,N-dimethylpentan-1-amine N-oxide; ESI-QTOF; MS2; ESI; [M-H]-; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014i-3490000000-4e6d11ab51ff6186e021
PK$ANNOTATION: m/z rel.int formula calculated_m/z Mass_Diff(ppm) SMILES Rule_of_HR
  41.99838 15 [CH3NO-3H]- 41.998539 0(3.78ppm) O=CN True
  97.04050 15 [C4H10N2O-5H]- 97.040739 0(2.46ppm) O=C(NCCN)C True
  98.02460 442 [C4H7NO2-3H]- 98.02475 0(1.53ppm) O=CCCC(=O)N True
  115.05112 12 [C4H8N2O2-H]- 115.051302 0(1.76ppm) O=CNCCNC=O True
  138.09230 24 [C8H17NO-5H]- 138.092435 0(0.98ppm) O=C(NCCCCC)CC True
  141.06676 70 [C6H12N2O2-3H]- 141.066948 0(1.05ppm) O=CCCC(=O)NCCN True
  158.09326 64 [C6H13N3O2-H]- 158.093493 0(1.22ppm) O=C(N)CCC(=O)NCCN True
  166.08710 258 [C9H17NO2-5H]- 166.087354 0(1.53ppm) O=CCCC(=O)NCCCCC True
  195.11366 26 [C10H20N2O2-5H]- 195.113904 0(1.05ppm) O=C(NC)CCC(=O)NCCCCC True
  209.19092 11 [C14H28O-3H]- 209.191093 0(0.92ppm) O=CCCCCCCCCCCCCC True
  226.15582 70 [C11H23N3O2-3H]- 226.156105 0(1.35ppm) O=C(NCCN)CCC(=O)NCCCCC True
  226.21738 76 [C14H29NO-H]- 226.217638 0(1.05ppm) O=C(N)CCCCCCCCCCCCC True
  240.23299 53 [C15H31NO-H]- 240.233294 0(1.22ppm) O=C(NC)CCCCCCCCCCCCC True
  252.23284 11 [C16H33NO-3H]- 252.233284 0(1.92ppm) O=C(NCC)CCCCCCCCCCCCC True
  255.18234 13 [C12H27N4O2-4H]- 255.182658 0(1.4ppm) O=C(NCCN)CCC(=O)NCCCCC[NH2+]C False
  267.24382 16 [C16H34N2O-3H]- 267.244194 0(1.47ppm) O=C(NCCN)CCCCCCCCCCCCC True
  269.25942 999 [C16H34N2O-H]- 269.259844 0(1.65ppm) O=C(NCCN)CCCCCCCCCCCCC True
  323.27007 23 [C19H38N2O2-3H]- 323.270408 0(0.95ppm) O=C(NCCNC(=O)CCCCCCCCCCCCC)CC True
  350.28077 13 [C20H41N3O2-5H]- 350.281309 0.001(1.45ppm) O=C(N)CCCNCCNC(=O)CCCCCCCCCCCCC True
  351.26498 15 [C20H38N2O3-3H]- 351.265312 0(0.89ppm) O=CCCC(=O)NCCNC(=O)CCCCCCCCCCCCC True
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.99838 0.11576 15
  70.02961 0.03172 4
  85.04050 0.02711 4
  97.04050 0.11336 15
  98.02460 3.36810 442
  101.07190 0.06325 8
  113.07177 0.06855 9
  115.05112 0.08902 12
  122.07214 0.07196 9
  123.05620 0.04588 6
  138.09230 0.18284 24
  140.08268 0.46902 62
  141.06676 0.53184 70
  148.07654 0.03845 5
  158.09326 0.48831 64
  165.10310 0.28218 37
  166.08710 1.96672 258
  168.10262 0.03668 5
  183.11358 0.06005 8
  195.11366 0.19494 26
  208.14532 0.10131 13
  209.19092 0.08124 11
  226.15582 0.53540 70
  226.21738 0.57999 76
  240.23299 0.40670 53
  252.23284 0.08310 11
  255.18234 0.09537 13
  267.24382 0.12452 16
  269.25942 7.61152 999
  323.27007 0.17796 23
  350.28077 0.09687 13
  351.26498 0.11258 15
//