ACCESSION: MSBNK-Chubu_Univ-UT002886
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 50.09; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₆NO₇P
CH$EXACT_MASS: 759.61419
CH$SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+
CH$LINK: CAS 134533-80-5
CH$LINK: INCHIKEY ALJUYAAJNSNTHU-OBEQGSJMSA-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$CHROMATOGRAPHY: RETENTION_TIME 50.42 min (in paper: 50.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 758.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0009100000-f792030bcd8418098e38
PK$ANNOTATION: m/z num type mass error(ppm) formula
  311.18 1 [fa(20:0)-H]- 311.2950054961 -368 C20H39O2-
  446.25 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -119 C23H45NO5P-
  464.16 2 [lyso_PE(-,20:0)-CO2]- 464.3504852628 -409 C24H51NO5P-
  464.16 2 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -331 C23H47NO6P-
  740.65 1 [PE(alkenyl-18:0,20:0)-H-H2O]- 740.5958009121 73 C43H83NO6P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  255.37 7.6 2
  268.18 5.4 2
  311.18 3403.1 999
  312.23 618.2 181
  339.28 145.1 43
  340.36 8.8 3
  403.08 7.7 2
  404.24 8.4 2
  421.51 4.3 1
  436.21 22.1 6
  446.25 46.7 14
  447.42 21.5 6
  464.16 687.5 202
  465.23 113.3 33
  502.14 12.7 4
  594.76 7.1 2
  675.29 21.3 6
  697.62 11.2 3
  740.65 8.2 2
//