ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000694
RECORD_TITLE: 1-O-hexadecyl-2-C-methyl-3-phosphatidylcholine; LC-ESI-ITFT; MS2; HCD; CE 30 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$NAME: 1-O-hexadecyl-2-C-methyl-3-phosphatidylcholine
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₅H₅₄NO₆P
CH$EXACT_MASS: 495.36888
CH$SMILES: CCCCCCCCCCCCCCCCOCC(C)(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C25H54NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25(2,27)24-32-33(28,29)31-22-20-26(3,4)5/h27H,6-24H2,1-5H3
CH$LINK: PUBCHEM CID:129900
CH$LINK: INCHIKEY BZLKOORCGCYQJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10910363

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 POSITIVE
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 HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV
AC$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 9.52 s

MS$FOCUSED_ION: PRECURSOR_M/Z 496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-6ac6047de67a7b365aa4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  86.09549 3837.043701 7
  104.105804 180098.71875 336
  124.998581 2396.958496 4
  184.071472 535132.0625 999
  258.107758 10375.204102 19
  313.271057 11884.28125 22
  419.25296 2215.235107 4
  478.325104 18574.744141 35
  496.335388 49016.789062 92
//