ACCESSION: MSBNK-Chubu_Univ-UT002855
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.53; 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$NAME: Phosphatidylethanolamine 18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.53085
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY QBVUKWXEFSHJOQ-MOYSMJPMSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 18.76 min (in paper: 18.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 764.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0059200000-28e8c6058b5eb8ff7224
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.19 1 [fa(20:4)-H-CO2]- 259.2425759951 -202 C19H31-
  281.07 1 [fa(18:1)-H]- 281.2480553035 -632 C18H33O2-
  303.02 1 [fa(20:4)-H]- 303.2324052393 -699 C20H31O2-
  478.06 1 [lyso_PE(18:1,-)]- 478.2933643144 -487 C23H45NO7P-
  500.06 1 [lyso_PE(-,20:4)]- 500.2777142502 -434 C25H43NO7P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  257.46 49.6 2
  259.19 1920.2 76
  260.19 16.7 1
  281.07 12229.5 486
  282.10 720.9 29
  283.01 105.0 4
  285.03 115.2 5
  301.25 44.0 2
  303.02 25127.0 999
  304.15 1269.0 50
  322.66 18.3 1
  327.27 23.2 1
  328.84 45.6 2
  417.10 57.9 2
  438.74 57.7 2
  459.95 793.9 32
  460.59 4.4 1
  461.22 19.9 1
  478.06 6230.5 248
  479.16 790.6 31
  481.80 113.6 5
  482.93 28.2 1
  500.06 444.3 18
//