ACCESSION: MSBNK-Chubu_Univ-UT001126
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 42.40; 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$NAME: Phosphatidylethanolamine 18:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₄NO₈P
CH$EXACT_MASS: 773.59346
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(OC(=O)CCC=CCCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C43H84NO8P/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/h30,32,41H,3-29,31,33-40,44H2,1-2H3,(H,47,48)/b32-30-
CH$LINK: INCHIKEY HCYMNYLUWGMUCG-GCUVURNUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 42.41 min (in paper: 42.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 772.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0029100000-f7dd1c67292989fb881a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
  309.10 1 [fa(20:1)-H]- 309.2793554319 -579 C20H37O2-
  462.04 2 [lyso_PE(-,20:1)-CO2]- 462.3348351986 -637 C24H49NO5P-
  462.04 2 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -558 C23H45NO6P-
  480.18 1 [lyso_PE(18:0,-)]- 480.3090143786 -268 C23H47NO7P-
  488.39 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 155 C25H47NO6P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  283.20 794.0 266
  284.18 96.0 32
  295.16 6.1 2
  309.10 2980.6 999
  310.15 530.5 178
  419.92 8.9 3
  462.04 19.0 6
  462.79 8.3 3
  480.18 368.3 123
  481.08 20.0 7
  488.39 23.0 8
  505.79 19.1 6
  507.16 9.5 3
  604.61 4.4 1
  606.77 9.5 3
  608.68 7.8 3
  622.13 4.9 2
  667.36 5.5 2
//