ACCESSION: MSBNK-Chubu_Univ-UT001859
RECORD_TITLE: Phosphatidylethanolamine 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.24; 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$NAME: Phosphatidylethanolamine 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₃₉H₇₈NO₈P
CH$EXACT_MASS: 719.54650
CH$SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O
CH$IUPAC: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)
CH$LINK: CAS 45321-50-4
CH$LINK: INCHIKEY JRTZGTYHEHCHTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6426734
SP$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$CHROMATOGRAPHY: RETENTION_TIME 37.02 min (in paper: 37.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 718.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0090103000-5909b6ef5800be5827c7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
  283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
  452.06 1 [lyso_PE(-,16:0)]- 452.2777142502 -480 C21H43NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  237.74 10.1 36
  255.06 281.2 999
  256.38 3.6 13
  283.13 178.5 634
  284.39 18.1 64
  408.97 9.7 34
  434.58 9.0 32
  452.06 9.7 34
  480.00 45.4 161
  525.75 5.2 18
  553.15 5.7 20
  554.59 20.1 71
  615.35 22.9 81
  620.17 18.4 65
  635.30 86.8 308
  636.49 28.6 102
  643.37 20.7 74
  658.37 12.5 44
//