ACCESSION: MSBNK-Chubu_Univ-UT002585
RECORD_TITLE: Phosphatidylethanolamine 17:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.18; 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$NAME: Phosphatidylethanolamine 17:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.54650
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC
CH$IUPAC: InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29-
CH$LINK: INCHIKEY VDLZAIRAJICUJV-FMYBJREMSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 26.21 min (in paper: 26.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 754.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0049200000-7a2b0b22be079b115be1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.10 1 [fa(17:0)-H]- 269.2480553035 -549 C17H33O2-
  305.15 1 [fa(20:3)-H]- 305.2480553035 -320 C20H33O2-
  466.13 1 [lyso_PE(17:0,-)]- 466.2933643144 -349 C22H45NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  269.10 204.7 397
  270.17 46.2 90
  279.10 5.1 10
  297.37 8.5 16
  305.15 515.5 999
  306.20 69.9 135
  414.96 6.8 13
  466.13 87.7 170
  467.16 6.2 12
  485.26 31.7 61
  489.56 9.7 19
  548.90 6.3 12
  622.07 12.0 23
  672.45 14.2 28
  696.33 15.7 30
//