ACCESSION: MSBNK-Chubu_Univ-UT001375
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.05; 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$NAME: Phosphatidylethanolamine 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₈NO₈P
CH$EXACT_MASS: 743.54650
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28-
CH$LINK: INCHIKEY CJVLBVKIFVTUPS-JSCMVKKRSA-N
SP$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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 29.20 min (in paper: 28.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 742.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-093c680488223be03e0f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2-
  283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
  458.24 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -58 C23H41NO6P-
  476.11 1 [lyso_PE(-,18:2)]- 476.2777142502 -351 C23H43NO7P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  260.86 45.0 10
  279.07 4672.4 999
  280.00 495.0 106
  281.18 44.5 10
  283.13 1658.3 355
  284.22 171.5 37
  297.69 17.7 4
  307.02 34.2 7
  414.98 6.4 1
  450.35 21.1 5
  453.12 5.8 1
  458.24 28.4 6
  460.33 5.3 1
  461.99 10.9 2
  476.11 50.3 11
  478.00 24.9 5
  479.99 541.5 116
  481.08 97.4 21
  565.85 17.7 4
  651.87 6.9 1
  723.75 17.6 4
//