ACCESSION: MSBNK-Chubu_Univ-UT002673
RECORD_TITLE: Phosphatidylethanolamine lyso 20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.70; Exp: 3
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$NAME: Phosphatidylethanolamine lyso 20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C₂₅H₄₂NO₇P
CH$EXACT_MASS: 499.26989
CH$SMILES: CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-
CH$LINK: INCHIKEY UNILCTDPRMGSDM-JEBPEJKESA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 1.70 min (in paper: 1.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 498.26
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0019000000-300c3c904f1a40221ba2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  213.79 1 [lyso_PE(lyso,-)]- 214.0480486651 -1205 C5H13NO6P-
  257.21 1 [fa(20:5)-H-CO2]- 257.2269259309 -65 C19H29-
  301.03 1 [fa(20:5)-H]- 301.2167551751 -619 C20H29O2-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  152.56 9.3 6
  177.23 6.0 4
  202.98 17.7 12
  213.79 46.7 32
  238.81 11.6 8
  257.21 243.9 168
  258.19 8.3 6
  301.03 1454.6 999
  302.19 38.0 26
  321.02 5.4 4
  341.77 4.8 3
  354.79 10.0 7
  355.75 10.2 7
  356.96 78.8 54
  397.99 16.0 11
  401.70 7.7 5
  408.05 16.1 11
  415.76 21.3 15
  425.98 6.5 4
  426.85 5.4 4
  438.99 5.4 4
  453.47 19.1 13
  484.75 7.6 5
  489.78 4.8 3
//