ACCESSION: MSBNK-Chubu_Univ-UT001115
RECORD_TITLE: Phosphatidylethanolamine 17:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.60; 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$NAME: Phosphatidylethanolamine 17:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₀H₇₆NO₈P
CH$EXACT_MASS: 729.53085
CH$SMILES: C(CCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,27,29,38H,3-20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b23-21-,29-27-
CH$LINK: INCHIKEY FGLSWIGNKJQROW-FTRFHSPVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 24.81 min (in paper: 24.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 728.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-67890bd52ce46a01e870
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.16 1 [fa(17:0)-H]- 269.2480553035 -326 C17H33O2-
  279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2-
  458.41 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 312 C23H41NO6P-
  466.06 1 [lyso_PE(17:0,-)]- 466.2933643144 -499 C22H45NO7P-
  476.26 1 [lyso_PE(-,18:2)]- 476.2777142502 -36 C23H43NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  232.99 12.3 4
  260.90 14.0 5
  269.16 856.7 296
  270.19 74.1 26
  279.08 2890.0 999
  280.09 358.0 124
  281.20 5.0 2
  420.14 10.1 3
  447.96 10.1 3
  449.20 12.8 4
  457.66 17.2 6
  458.41 11.3 4
  466.06 436.6 151
  467.23 76.3 26
  476.26 28.8 10
  639.69 14.6 5
//