ACCESSION: MSBNK-Chubu_Univ-UT001199
RECORD_TITLE: Phosphatidylethanolamine lyso 20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.70; Exp: 1
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$CHROMATOGRAPHY: RETENTION_TIME 1.67 min (in paper: 1.7 min)
AC$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$SPLASH: splash10-0udi-0029000000-960200ad78694e9ee0fb
PK$ANNOTATION: m/z num type mass error(ppm) formula
  214.04 1 [lyso_PE(lyso,-)]- 214.0480486651 -37 C5H13NO6P-
  257.04 1 [fa(20:5)-H-CO2]- 257.2269259309 -726 C19H29-
  301.06 1 [fa(20:5)-H]- 301.2167551751 -519 C20H29O2-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  203.25 12.3 11
  214.04 47.7 41
  223.12 10.1 9
  257.04 251.6 217
  258.28 13.5 12
  301.06 1156.0 999
  302.07 80.5 70
  333.67 7.8 7
  356.15 7.8 7
  357.04 34.2 30
  369.23 14.0 12
  407.08 7.9 7
  415.84 25.6 22
  416.48 10.6 9
  418.20 9.5 8
  437.68 33.5 29
  439.08 11.3 10
//