ACCESSION: MSBNK-Chubu_Univ-UT001899
RECORD_TITLE: Phosphatidylethanolamine 22:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.22; 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$NAME: Phosphatidylethanolamine 22:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₈P
CH$EXACT_MASS: 797.59346
CH$SMILES: C(C=CCCC(OC(COC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O)C=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32-
CH$LINK: INCHIKEY MKIWGOUJSUAXPP-DFWRNDSJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 34.10 min (in paper: 34.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-002r-0079000100-a017b2cacfc9748efcae
PK$ANNOTATION: m/z num type mass error(ppm) formula
  337.13 1 [fa(22:1)-H]- 337.3106555603 -535 C22H41O2-
  534.22 1 [lyso_PE(22:1,-)]- 534.3559645712 -253 C27H53NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  278.90 180.9 718
  280.24 26.2 104
  283.31 19.9 79
  309.28 7.5 30
  311.46 5.8 23
  330.80 6.9 27
  337.13 251.7 999
  337.75 1.1 4
  534.22 17.6 70
  706.61 9.2 37
  709.27 20.2 80
  735.48 4.3 17
//