ACCESSION: MSBNK-Chubu_Univ-UT002919
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 38.35; 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$NAME: Phosphatidylethanolamine alkyl 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₇P
CH$EXACT_MASS: 781.59854
CH$SMILES: C(CC)CCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-
CH$LINK: INCHIKEY ZGPUIIVBMRUOLZ-CXMGKGRNSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 38.64 min (in paper: 38.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 780.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0009300000-aa2f371d81195e310a12
PK$ANNOTATION: m/z num type mass error(ppm) formula
  287.23 1 [fa(22:4)-H-CO2]- 287.2738761235 -152 C21H35-
  331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2-
  448.31 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -19 C23H47NO5P-
  466.21 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -256 C23H49NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  233.29 16.6 4
  239.12 8.9 2
  281.58 17.9 4
  287.23 193.8 46
  288.47 18.7 4
  306.92 21.5 5
  329.40 8.6 2
  331.09 4166.5 999
  332.15 648.2 155
  334.96 22.6 5
  361.22 34.0 8
  405.32 26.9 6
  406.27 9.9 2
  436.51 8.8 2
  445.66 14.8 4
  448.31 135.1 32
  449.23 27.5 7
  464.28 16.8 4
  466.21 1217.3 292
  467.22 200.0 48
  467.85 4.5 1
//