ACCESSION: MSBNK-Chubu_Univ-UT002838
RECORD_TITLE: Phosphatidylethanolamine 17:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.04; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 30.94 min (in paper: 31 min)
AC$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$SPLASH: splash10-001i-0090200000-0a5edaf337d3d992a42c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.13 1 [fa(17:0)-H]- 269.2480553035 -437 C17H33O2-
  281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2-
  448.35 2 [lyso_PE(-,19:1)-CO2]- 448.3191851344 69 C23H47NO5P-
  448.35 2 [lyso_PE(17:0,-)-H2O]- 448.2827996281 150 C22H43NO6P-
  460.05 1 [lyso_PE(-,18:1)-H2O]- 460.2827996281 -505 C23H43NO6P-
  466.19 1 [lyso_PE(17:0,-)]- 466.2933643144 -221 C22H45NO7P-
  478.05 1 [lyso_PE(-,18:1)]- 478.2933643144 -508 C23H45NO7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  256.06 13.4 11
  269.13 282.7 236
  269.96 52.0 43
  281.12 1196.2 999
  282.18 175.5 147
  283.38 109.3 91
  446.03 10.5 9
  448.35 7.0 6
  460.05 31.7 26
  461.33 7.3 6
  464.35 36.2 30
  465.33 101.7 85
  466.19 133.3 111
  467.28 25.7 21
  478.05 45.9 38
  493.20 11.6 10
  604.44 8.1 7
  714.77 8.2 7
  731.36 17.9 15
//