ACCESSION: MSBNK-Chubu_Univ-UT001104
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.86; 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$NAME: Phosphatidylethanolamine 16:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₈₀NO₈P
CH$EXACT_MASS: 745.56216
CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28-
CH$LINK: INCHIKEY QRLWPEYQYHTNGC-HYOGKJQXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 33.96 min (in paper: 33.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 744.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0019000000-79fd84b9320c9b70d850
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  309.11 1 [fa(20:1)-H]- 309.2793554319 -547 C20H37O2-
  434.37 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 237 C21H41NO6P-
  452.02 1 [lyso_PE(16:0,-)]- 452.2777142502 -569 C21H43NO7P-
  488.42 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 217 C25H47NO6P-
  506.08 1 [lyso_PE(-,20:1)]- 506.3246644428 -482 C25H49NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  255.07 545.3 211
  256.28 37.7 15
  283.18 12.9 5
  309.11 2584.0 999
  310.11 348.3 135
  434.37 7.3 3
  452.02 255.8 99
  453.18 5.1 2
  488.42 13.0 5
  506.08 34.8 13
  580.58 9.0 3
  680.76 117.5 45
  695.15 13.3 5
//