ACCESSION: MSBNK-Chubu_Univ-UT002141
RECORD_TITLE: Phosphatidylethanolamine 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.75; 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$NAME: Phosphatidylethanolamine 22:6-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₉H₇₄NO₈P
CH$EXACT_MASS: 835.51520
CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O
CH$IUPAC: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: CAS 87879-53-6
CH$LINK: INCHIKEY RBDNSJMXMWTPCS-GZSOIYOPSA-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$CHROMATOGRAPHY: RETENTION_TIME 10.03 min (in paper: 9.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 834.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00b9-0039060100-cd29eb328a440e7faa72
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31-
  327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2-
  506.20 2 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -132 C27H41NO6P-
  506.20 2 [lyso_PE(22:6,-)-H2O]- 506.2671495639 -132 C27H41NO6P-
  523.99 2 [lyso_PE(-,22:6)]- 524.2777142502 -548 C27H43NO7P-
  523.99 2 [lyso_PE(22:6,-)]- 524.2777142502 -548 C27H43NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  249.18 16.0 16
  257.35 6.9 7
  283.11 417.0 416
  284.23 28.0 28
  309.17 7.4 7
  327.03 1000.9 999
  327.98 78.5 78
  506.20 30.1 30
  523.99 660.9 660
  525.12 75.4 75
  752.56 9.2 9
  759.71 29.2 29
  760.38 69.1 69
  784.09 14.3 14
  797.22 10.8 11
  832.03 10.3 10
//