ACCESSION: MSBNK-Chubu_Univ-UT001898
RECORD_TITLE: Phosphatidylethanolamine 22:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.54; 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$NAME: Phosphatidylethanolamine 22:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₆NO₈P
CH$EXACT_MASS: 799.60911
CH$SMILES: C(CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,32,34,43H,3-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b28-26-,34-32-
CH$LINK: INCHIKEY JTIHPLOLGGYHEZ-XJKRCVSZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 44.64 min (in paper: 44.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 798.60
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004r-0096010000-8804dd29b5db0454ec2f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.14 1 [fa(18:2)-H]- 279.2324052393 -330 C18H31O2-
  339.20 1 [fa(22:0)-H]- 339.3263056245 -371 C22H43O2-
  458.36 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 203 C23H41NO6P-
  476.49 1 [lyso_PE(-,18:2)]- 476.2777142502 446 C23H43NO7P-
  518.20 1 [lyso_PE(22:0,-)-H2O]- 518.3610499491 -310 C27H53NO6P-
  536.14 1 [lyso_PE(22:0,-)]- 536.3716146354 -431 C27H55NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  279.14 821.8 999
  280.17 169.8 206
  308.16 5.3 6
  339.20 469.9 571
  340.28 194.5 236
  368.43 11.3 14
  450.54 11.1 13
  458.36 5.8 7
  475.74 21.5 26
  476.49 17.7 22
  518.20 15.1 18
  536.14 128.9 157
  537.12 50.3 61
  697.71 16.2 20
  715.93 15.4 19
  752.62 16.8 20
//