ACCESSION: MSBNK-Chubu_Univ-UT002866
RECORD_TITLE: Phosphatidylethanolamine 22:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 46.85; 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$NAME: Phosphatidylethanolamine 22:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₈NO₈P
CH$EXACT_MASS: 801.62476
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C45H88NO8P/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/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32-
CH$LINK: INCHIKEY FCSKFRCOAHKOKI-YJKCNMNRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 46.83 min (in paper: 46.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 800.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001r-0094010000-3259eeb05f119d7455a9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  339.25 1 [fa(22:0)-H]- 339.3263056245 -224 C22H43O2-
  460.04 1 [lyso_PE(-,18:1)-H2O]- 460.2827996281 -527 C23H43NO6P-
  478.03 1 [lyso_PE(-,18:1)]- 478.2933643144 -550 C23H45NO7P-
  536.12 1 [lyso_PE(22:0,-)]- 536.3716146354 -468 C27H55NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  281.11 1200.7 999
  282.32 145.8 121
  283.45 6.9 6
  309.17 20.6 17
  311.29 5.0 4
  337.11 52.2 43
  339.25 493.2 410
  340.22 92.4 77
  444.11 24.0 20
  460.04 26.2 22
  471.28 6.4 5
  478.03 9.3 8
  536.12 216.8 180
  536.84 40.3 34
  537.55 7.4 6
  620.68 8.2 7
  713.10 39.3 33
  714.19 8.1 7
  717.17 21.0 17
  718.45 12.1 10
  743.23 15.2 13
  744.03 9.9 8
//