ACCESSION: MSBNK-Chubu_Univ-UT002914
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.57; 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$NAME: Phosphatidylethanolamine alkyl 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₃₉H₈₀NO₇P
CH$EXACT_MASS: 705.56724
CH$SMILES: NCCOP(O)(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)
CH$LINK: CAS 103389-32-8
CH$LINK: INCHIKEY FENSRZKRANTRCP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9547045
SP$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$CHROMATOGRAPHY: RETENTION_TIME 43.51 min (in paper: 43.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 704.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090200000-d77512d8cd93329a58ac
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.11 1 [fa(16:0)-H]- 255.2324052393 -479 C16H31O2-
  448.17 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -332 C23H47NO5P-
  466.23 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -213 C23H49NO6P-
  686.74 1 [PE(alkyl-18:0,16:0)-H-H2O]- 686.5488507195 278 C39H77NO6P-
  704.83 1 [PE(alkyl-18:0,16:0)-H]- 704.5594154058 384 C39H79NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  221.04 7.2 4
  255.11 1750.5 999
  256.24 245.6 140
  283.12 83.7 48
  284.23 54.2 31
  420.31 9.5 5
  438.10 15.5 9
  448.17 75.8 43
  449.75 8.9 5
  466.23 337.6 193
  467.35 39.0 22
  580.87 6.7 4
  614.61 5.0 3
  621.46 15.0 9
  623.93 12.3 7
  644.80 17.3 10
  683.85 7.2 4
  686.74 5.0 3
  688.46 12.3 7
  704.83 14.7 8
//