ACCESSION: MSBNK-Chubu_Univ-UT002662
RECORD_TITLE: Phosphatidylethanolamine alkyl 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 42.13; 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$NAME: Phosphatidylethanolamine alkyl 20:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₇P
CH$EXACT_MASS: 781.59854
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-
CH$LINK: INCHIKEY BLFJXWVGBRMOTJ-CDNBUOKMSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 41.97 min (in paper: 42.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 780.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0009600000-72ebe04e2ce46fe4bd41
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.28 1 [fa(20:4)-H-CO2]- 259.2425759951 144 C19H31-
  303.13 1 [fa(20:4)-H]- 303.2324052393 -337 C20H31O2-
  476.41 1 [lyso_PE(alkyl-20:0,-)-H2O]- 476.3504852628 125 C25H51NO5P-
  494.33 1 [lyso_PE(alkyl-20:0,-)]- 494.3610499491 -62 C25H53NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  259.28 10.9 36
  303.13 299.5 999
  303.99 7.4 25
  304.61 4.6 15
  333.18 25.5 85
  403.06 13.8 46
  464.28 39.7 132
  476.41 13.2 44
  494.33 118.2 394
  495.33 48.7 162
  616.62 5.7 19
  633.26 7.4 25
  679.15 14.0 47
  705.13 4.7 16
  719.47 8.9 30
//