ACCESSION: MSBNK-Chubu_Univ-UT001380
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 38.28; Exp: 1
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$NAME: Phosphatidylethanolamine 18:0-22:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₈P
CH$EXACT_MASS: 797.59346
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h21-22,26,28,32,34,43H,3-20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-21-,28-26-,34-32-
CH$LINK: INCHIKEY SUKSMPBISVBNOS-SDJUKWJGSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 38.20 min (in paper: 38.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0019100000-29a265616314217fc703
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2-
  333.16 1 [fa(22:3)-H]- 333.2793554319 -357 C22H37O2-
  462.09 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -450 C23H45NO6P-
  480.11 1 [lyso_PE(18:0,-)]- 480.3090143786 -413 C23H47NO7P-
  530.06 1 [lyso_PE(-,22:3)]- 530.3246644428 -498 C27H49NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  283.08 109.1 163
  284.31 29.4 44
  288.89 13.0 19
  333.16 666.8 999
  334.24 100.5 151
  336.90 17.0 25
  419.14 18.2 27
  462.09 9.2 14
  480.11 129.1 193
  530.06 15.9 24
  590.94 32.1 48
  652.32 19.8 30
  695.93 18.7 28
  728.34 15.3 23
  732.02 9.1 14
  732.71 21.5 32
  746.59 6.2 9
//