ACCESSION: MSBNK-Chubu_Univ-UT001453
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 38.11; 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$NAME: Phosphatidylethanolamine alkyl 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₄NO₇P
CH$EXACT_MASS: 757.59854
CH$SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCC=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,42H,3-28,33-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-
CH$LINK: INCHIKEY MECYDABSYWGKLH-SZDCHMHBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 37.91 min (in paper: 38.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 756.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009200000-7e1123c28abd70c57d46
PK$ANNOTATION: m/z num type mass error(ppm) formula
  309.08 1 [fa(20:1)-H]- 309.2793554319 -644 C20H37O2-
  446.28 1 [lyso_PE(alkyl-18:1,-)-H2O]- 446.3035350702 -52 C23H45NO5P-
  464.09 1 [lyso_PE(alkyl-18:1,-)]- 464.3140997565 -482 C23H47NO6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  282.15 10.1 4
  309.08 2300.8 999
  310.22 395.4 172
  311.13 43.3 19
  394.85 11.8 5
  404.18 10.2 4
  446.28 65.1 28
  447.26 31.5 14
  464.09 594.5 258
  465.09 91.5 40
  519.29 7.3 3
  674.13 12.4 5
//