ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000258
RECORD_TITLE: L-alpha-Phosphatidylethanolamine (Soy); LC-ESI-ITFT; MS2; CE 20.0 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$NAME: L-alpha-Phosphatidylethanolamine (Soy)
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₃₉H₇₄NO₈P
CH$EXACT_MASS: 715.51521
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
CH$IUPAC: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1
CH$LINK: PUBCHEM CID:46891780
CH$LINK: INCHIKEY HBZNVZIRJWODIB-NHCUFCNUSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0eV
AC$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 24.06 s

MS$FOCUSED_ION: PRECURSOR_M/Z 714.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-cbd915362e71a781458b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  255.218811 454.49707 4
  255.223846 724.143188 7
  255.233032 46224.992188 450
  277.217468 4210.754883 41
  278.220764 1135.536743 11
  279.031036 440.475006 4
  279.165497 558.98761 5
  279.216461 869.404846 8
  279.222809 1671.280762 16
  279.233063 102661.648438 999
  279.242096 2564.768311 25
  279.246918 1205.439575 12
  279.301392 725.830139 7
  280.237427 421.295807 4
  431.220245 498.723938 5
  434.267212 977.724182 10
  438.766144 641.473145 6
  452.278503 7543.089355 73
  476.278931 568.125732 6
  594.16156 456.24707 4
  714.507629 10431.669922 102
//