ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000605
RECORD_TITLE: DErySphinganine; LC-ESI-ITFT; MS2; CE 25 eV; [M-H]-
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: DErySphinganine
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₁₈H₃₉NO₂
CH$EXACT_MASS: 301.29808
CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
CH$LINK: PUBCHEM CID:91486
CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.43 s

MS$FOCUSED_ION: PRECURSOR_M/Z 300.29080
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0092000000-6e15bf1516b938239cb5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  237.222977 2606.804932 6
  239.238495 162729.796875 378
  247.243637 3703.840576 9
  253.254059 5549.984375 13
  255.233047 2392.436035 6
  262.254913 2873.877441 7
  264.270203 7367.76123 17
  265.254242 36412.753906 85
  266.059601 2430.644043 6
  266.24942 430423.53125 999
  278.249725 2964.684814 7
  280.265106 97119.992188 225
  282.280701 152529.65625 354
  300.29129 204723.203125 475
  301.295258 2704.651611 6
  308.259705 2475.017578 6
  312.254669 2555.226562 6
  324.254883 17211.359375 40
  326.270386 14924.945312 35
  344.281128 25264.136719 59
//