ACCESSION: MSBNK-Chubu_Univ-UT001444
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.74; Exp: 1
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$NAME: Phosphatidylethanolamine alkyl 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₀NO₇P
CH$EXACT_MASS: 753.56724
CH$SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-
CH$LINK: INCHIKEY LGZPAQOAFXJDTR-CBQGOMEFSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 29.85 min (in paper: 29.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 752.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0009200000-90c1ea8965944c155533
PK$ANNOTATION: m/z num type mass error(ppm) formula
  287.23 1 [fa(22:4)-H-CO2]- 287.2738761235 -152 C21H35-
  331.07 1 [fa(22:4)-H]- 331.2637053677 -584 C22H35O2-
  420.20 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -208 C21H43NO5P-
  438.04 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -589 C21H45NO6P-
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  225.34 11.4 2
  230.92 18.8 4
  233.03 45.1 10
  281.15 299.3 64
  281.94 38.3 8
  287.23 91.8 20
  288.72 19.6 4
  289.32 11.2 2
  307.12 4641.9 999
  308.15 796.7 171
  309.24 308.3 66
  309.95 13.1 3
  312.90 11.5 2
  329.40 12.6 3
  331.07 3930.3 846
  332.16 471.4 101
  377.18 40.6 9
  420.20 230.8 50
  421.28 48.1 10
  438.04 1165.5 251
  439.01 170.6 37
  442.05 25.8 6
  444.17 156.2 34
  444.93 15.0 3
  460.11 48.1 10
  462.14 997.0 215
  463.17 117.8 25
  467.32 7.5 2
  470.31 11.5 2
  486.96 10.3 2
  488.17 67.4 15
  489.16 33.2 7
  633.17 15.1 3
  671.22 10.3 2
  707.56 9.8 2
  734.07 6.4 1
  751.93 20.6 4
//