ACCESSION: MSBNK-Chubu_Univ-UT002168
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-24:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.85; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine alkenyl 18:0-24:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₇H₈₄NO₇P
CH$EXACT_MASS: 805.59854
CH$SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCCCC)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+
CH$LINK: INCHIKEY OXSYLAKUJGJRGC-PBMCJBRHSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 38.34 min (in paper: 37.9 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 804.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009400000-02196302459d3ce972ea
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.25 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -69 C18H35O-
  313.27 1 [fa(24:5)-H-CO2]- 313.2895261877 -61 C23H37-
  357.03 1 [fa(24:5)-H]- 357.2793554319 -697 C24H37O2-
  446.24 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -141 C23H45NO5P-
  464.25 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -137 C23H47NO6P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  259.12 40.2 31
  260.04 8.5 7
  267.25 6.4 5
  278.99 8.1 6
  283.09 27.0 21
  284.04 43.1 34
  285.14 5.1 4
  313.27 194.0 152
  314.17 22.5 18
  326.96 82.5 64
  327.98 99.5 78
  355.03 6.3 5
  357.03 1278.6 999
  358.13 264.4 207
  403.07 24.9 19
  446.24 75.0 59
  464.25 494.6 386
  465.28 125.0 98
  477.38 10.2 8
  481.20 15.4 12
  492.17 47.3 37
  493.04 111.8 87
  494.17 6.3 5
  512.31 14.8 12
  702.40 10.3 8
  728.22 14.5 11
  729.55 14.8 12
  730.39 13.3 10
  744.24 13.5 11
  746.40 12.2 10
  766.28 9.7 8
  787.90 6.8 5
//