ACCESSION: MSBNK-Chubu_Univ-UT001460
RECORD_TITLE: Phosphatidylethanolamine lyso 22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.33; 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$NAME: Phosphatidylethanolamine lyso 22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C₂₇H₄₈NO₇P
CH$EXACT_MASS: 529.31684
CH$SMILES: CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18-
CH$LINK: INCHIKEY FGMFOVUNMMIBGB-SNPVRQPZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 2.33 min (in paper: 2.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 528.31
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0009000000-10e4487df9da88f9dcf5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.96 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -394 C5H11NO5P-
  213.91 1 [lyso_PE(lyso,-)]- 214.0480486651 -644 C5H13NO6P-
  287.05 1 [fa(22:4)-H-CO2]- 287.2738761235 -778 C21H35-
  331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  195.96 6.8 5
  213.91 47.7 33
  287.05 25.7 18
  303.42 9.7 7
  305.02 23.0 16
  331.09 1431.0 999
  332.26 217.7 152
  332.96 12.9 9
  347.17 10.7 7
  385.15 7.8 5
  387.21 19.6 14
  446.96 11.7 8
//