ACCESSION: MSBNK-Chubu_Univ-UT001924
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.34; Exp: 2
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$NAME: Phosphatidylethanolamine alkyl 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₆NO₇P
CH$EXACT_MASS: 725.53594
CH$SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O
CH$IUPAC: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-
CH$LINK: INCHIKEY MAYZJBKZHVGHAB-HNBVIXCXSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 24.26 min (in paper: 24.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 724.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0009400000-c27c9340d2ca4ee6e347
PK$ANNOTATION: m/z num type mass error(ppm) formula
  303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2-
  420.40 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 267 C21H43NO5P-
  438.24 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -132 C21H45NO6P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  258.92 37.7 68
  279.18 16.3 30
  303.06 551.6 999
  304.11 33.2 60
  419.73 21.0 38
  420.40 9.6 17
  436.99 6.3 11
  438.24 204.5 370
  439.31 34.8 63
  440.08 11.1 20
  493.81 6.2 11
  542.06 19.7 36
  637.69 13.2 24
  683.73 25.1 45
//