ACCESSION: MSBNK-Chubu_Univ-UT002627
RECORD_TITLE: Phosphatidylethanolamine 20:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.12; 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$NAME: Phosphatidylethanolamine 20:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₇H₈₀NO₈P
CH$EXACT_MASS: 817.56216
CH$SMILES: C(CC=CCCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY BOUBNNHFOXUIOH-RHMKWMONSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 23.35 min (in paper: 23.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 816.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4l-0029040500-509e38406ddd51be00cb
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31-
  309.22 1 [fa(20:1)-H]- 309.2793554319 -191 C20H37O2-
  327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2-
  488.20 1 [lyso_PE(20:1,-)-H2O]- 488.3140997565 -233 C25H47NO6P-
  506.05 2 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -428 C27H41NO6P-
  506.05 2 [lyso_PE(20:1,-)]- 506.3246644428 -541 C25H49NO7P-
  524.33 1 [lyso_PE(-,22:6)]- 524.2777142502 100 C27H43NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  248.77 9.3 12
  267.46 15.0 20
  283.11 330.6 441
  284.02 73.7 98
  284.71 5.9 8
  309.22 721.0 963
  310.26 80.7 108
  327.06 614.5 821
  328.15 95.6 128
  452.30 18.3 24
  488.20 67.9 91
  506.05 692.3 924
  507.05 81.0 108
  524.33 9.7 13
  524.94 14.5 19
  719.55 15.5 21
  736.17 8.2 11
  742.12 748.1 999
  742.88 11.6 15
  755.49 29.9 40
  756.09 52.7 70
  770.38 25.8 34
//