ACCESSION: MSBNK-Chubu_Univ-UT002121
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 38.28; 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$NAME: Phosphatidylethanolamine 18:0-22:3
CH$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$CHROMATOGRAPHY: RETENTION_TIME 38.57 min (in paper: 38.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0029100100-141a72bfc256c92f51a2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
  333.22 1 [fa(22:3)-H]- 333.2793554319 -177 C22H37O2-
  462.07 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -493 C23H45NO6P-
  530.06 1 [lyso_PE(-,22:3)]- 530.3246644428 -498 C27H49NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  233.28 6.8 10
  266.32 19.5 29
  279.98 7.4 11
  283.15 200.7 299
  315.09 18.9 28
  329.56 13.1 19
  330.67 10.2 15
  332.12 10.8 16
  333.22 671.6 999
  334.35 57.4 85
  355.33 5.1 8
  462.07 22.6 34
  479.97 60.8 90
  481.23 11.9 18
  530.06 13.7 20
  709.12 34.9 52
  728.25 34.5 51
  729.19 15.3 23
  731.29 14.1 21
  735.47 27.7 41
  746.50 11.3 17
  780.12 16.5 25
//