ACCESSION: MSBNK-Chubu_Univ-UT001369
RECORD_TITLE: Phosphatidylethanolamine 17:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.04; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 17:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₀H₇₈NO₈P
CH$EXACT_MASS: 731.54650
CH$SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38H,3-26,28,30-37,41H2,1-2H3,(H,44,45)/b29-27-
CH$LINK: INCHIKEY OCGMRPHRWYLSEA-OHYPFYFLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 30.89 min (in paper: 31 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 730.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090100000-8d51aeeba06ebbb6296e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.09 1 [fa(17:0)-H]- 269.2480553035 -586 C17H33O2-
  281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2-
  295.27 1 [fa(19:1)-H]- 295.2637053677 21 C19H35O2-
  448.07 2 [lyso_PE(-,19:1)-CO2]- 448.3191851344 -555 C23H47NO5P-
  448.07 2 [lyso_PE(17:0,-)-H2O]- 448.2827996281 -474 C22H43NO6P-
  478.21 1 [lyso_PE(-,18:1)]- 478.2933643144 -173 C23H45NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  255.09 25.9 26
  255.91 12.7 13
  269.09 303.4 302
  270.11 36.2 36
  281.16 1002.9 999
  282.13 445.5 444
  283.16 41.5 41
  284.30 17.4 17
  285.04 11.4 11
  295.27 4.7 5
  448.07 25.1 25
  452.04 10.9 11
  464.22 35.7 36
  465.90 160.0 159
  467.31 18.2 18
  478.21 15.1 15
  492.98 29.4 29
  553.92 14.9 15
  713.39 10.9 11
  716.17 11.5 11
//