ACCESSION: MSBNK-Chubu_Univ-UT001846
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.93; Exp: 2
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$NAME: Phosphatidylethanolamine 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 767.54650
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY WRJMLLZQXDAGES-ASOJYNRJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 23.70 min (in paper: 24.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 766.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0029100000-1e081269d709a3b6733a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  254.99 1 [fa(16:0)-H]- 255.2324052393 -949 C16H31O2-
  287.11 1 [fa(22:4)-H-CO2]- 287.2738761235 -569 C21H35-
  331.16 1 [fa(22:4)-H]- 331.2637053677 -312 C22H35O2-
  452.01 1 [lyso_PE(16:0,-)]- 452.2777142502 -591 C21H43NO7P-
  528.20 1 [lyso_PE(-,22:4)]- 528.3090143786 -205 C27H47NO7P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  254.99 130.5 185
  256.37 50.0 71
  257.32 14.6 21
  281.21 30.3 43
  283.26 33.6 48
  284.06 17.3 24
  287.11 27.9 39
  288.48 10.0 14
  302.36 8.9 13
  303.20 88.4 125
  305.21 162.1 229
  306.28 19.5 28
  331.16 706.2 999
  332.20 226.7 321
  433.90 21.3 30
  452.01 45.4 64
  478.10 30.5 43
  478.94 35.7 51
  480.25 9.5 13
  499.74 21.7 31
  502.33 9.4 13
  528.20 10.1 14
  690.41 10.6 15
  691.84 8.3 12
  692.69 5.5 8
  733.81 5.5 8
  769.50 15.1 21
//