ACCESSION: MSBNK-Chubu_Univ-UT002095
RECORD_TITLE: Phosphatidylethanolamine 15:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.26; 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$NAME: Phosphatidylethanolamine 15:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₂H₇₂NO₈P
CH$EXACT_MASS: 749.49955
CH$SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-
CH$LINK: INCHIKEY WIJRNOBSWIZHST-JTURFRPLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.36 min (in paper: 14.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 748.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004l-0096110100-f704b4bda3981f7e095e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.20 1 [fa(15:0)-H]- 241.2167551751 -68 C15H29O2-
  283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31-
  327.28 1 [fa(22:6)-H]- 327.2324052393 145 C22H31O2-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  241.20 57.7 945
  283.13 20.3 332
  284.21 5.9 97
  327.28 61.0 999
  439.11 16.7 273
  542.58 5.3 87
  543.59 5.3 87
  680.08 6.5 106
  703.84 11.7 192
  716.32 5.9 97
//