ACCESSION: MSBNK-Chubu_Univ-UT001197
RECORD_TITLE: Phosphatidylethanolamine lyso 20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.14; 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$NAME: Phosphatidylethanolamine lyso 20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C₂₅H₄₆NO₇P
CH$EXACT_MASS: 503.30119
CH$SMILES: CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C25H46NO7P/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/h10-11,13-14,16-17,24,27H,2-9,12,15,18-23,26H2,1H3,(H,29,30)/b11-10-,14-13-,17-16-
CH$LINK: INCHIKEY BGJVXSMYONPLDN-NWFXIAEYSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 2.09 min (in paper: 2.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 502.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009000000-6f9b96fc04104740ef9c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  213.88 1 [lyso_PE(lyso,-)]- 214.0480486651 -784 C5H13NO6P-
  305.06 1 [fa(20:3)-H]- 305.2480553035 -615 C20H33O2-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  152.87 15.0 10
  213.88 7.4 5
  305.06 1429.9 999
  306.11 133.3 93
  328.90 16.8 12
  352.77 32.0 22
  358.57 22.0 15
  361.19 12.3 9
  420.73 8.4 6
  441.29 11.6 8
//