ACCESSION: MSBNK-Chubu_Univ-UT001886
RECORD_TITLE: Phosphatidylethanolamine 19:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.66; 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$NAME: Phosphatidylethanolamine 19:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.57781
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,42H,3-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b21-19-,27-25-,33-31-
CH$LINK: INCHIKEY WHRINFUMSAOXIM-UEZFOCAYSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 34.71 min (in paper: 34.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 782.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udj-0049200100-b847b7a1cf6695b4b5c5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  297.09 1 [fa(19:0)-H]- 297.2793554319 -636 C19H37O2-
  304.98 1 [fa(20:3)-H]- 305.2480553035 -877 C20H33O2-
  476.34 1 [lyso_PE(19:0,-)-H2O]- 476.3140997565 54 C24H47NO6P-
  494.22 1 [lyso_PE(19:0,-)]- 494.3246644428 -211 C24H49NO7P-
  502.07 1 [lyso_PE(-,20:3)]- 502.2933643144 -444 C25H45NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  297.09 158.8 518
  298.35 23.2 76
  304.98 306.4 999
  306.28 52.1 170
  325.13 10.9 36
  476.34 23.8 78
  494.22 91.7 299
  502.07 13.2 43
  577.60 6.9 22
  606.12 14.5 47
  695.06 9.8 32
  696.34 6.4 21
  699.54 8.9 29
  709.61 12.0 39
  714.63 11.1 36
  723.78 5.2 17
  725.72 15.1 49
  749.91 9.8 32
//