ACCESSION: MSBNK-Chubu_Univ-UT001873
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.05; 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$NAME: Phosphatidylethanolamine 18:1-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₀NO₈P
CH$EXACT_MASS: 769.56216
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H80NO8P/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/h24,26,29-32,41H,3-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b26-24-,31-29-,32-30-
CH$LINK: INCHIKEY IJPGDTSEDOEETE-QGRKPBPISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 26.12 min (in paper: 27.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 768.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0039110000-382cd5339ccb1d8b1e2c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.25 1 [fa(18:1)-H]- 281.2480553035 7 C18H33O2-
  307.16 1 [fa(20:2)-H]- 307.2637053677 -337 C20H35O2-
  460.27 2 [lyso_PE(-,20:2)-CO2]- 460.3191851344 -106 C24H47NO5P-
  460.27 2 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -27 C23H43NO6P-
  478.06 1 [lyso_PE(18:1,-)]- 478.2933643144 -487 C23H45NO7P-
  504.38 1 [lyso_PE(-,20:2)]- 504.3090143786 141 C25H47NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  280.62 66.8 90
  281.25 224.9 302
  282.23 16.9 23
  283.30 20.5 27
  303.15 10.4 14
  307.16 745.0 999
  308.23 52.9 71
  309.12 67.0 90
  310.09 9.9 13
  457.82 9.8 13
  460.27 7.0 9
  478.06 109.8 147
  481.43 14.6 20
  504.38 38.7 52
  506.24 36.9 49
  559.92 25.1 34
  561.23 4.3 6
  700.21 3.6 5
  720.39 11.1 15
  735.54 12.1 16
//