ACCESSION: MSBNK-Chubu_Univ-UT002592
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.24; 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$NAME: Phosphatidylethanolamine 18:0-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₈₂NO₈P
CH$EXACT_MASS: 747.57781
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H82NO8P/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/h39H,3-38,42H2,1-2H3,(H,45,46)
CH$LINK: CAS 4537-76-2
CH$LINK: INCHIKEY LVNGJLRDBYCPGB-UHFFFAOYSA-N
CH$LINK: LIPIDBANK PGP2414
CH$LINK: PUBCHEM CID:102547
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$CHROMATOGRAPHY: RETENTION_TIME 44.16 min (in paper: 44.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 746.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0092135100-9cdaf4de795ee70cda6c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  282.97 1 [fa(18:0)-H]- 283.2637053677 -1036 C18H35O2-
  480.25 2 [lyso_PE(-,18:0)]- 480.3090143786 -122 C23H47NO7P-
  480.25 2 [lyso_PE(18:0,-)]- 480.3090143786 -122 C23H47NO7P-
  702.46 1 [PE(18:0,18:0)-H-CO2]- 702.5801508479 -170 C40H81NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  282.97 109.1 999
  302.80 10.7 98
  381.40 14.6 134
  462.78 5.9 54
  480.25 6.4 59
  490.91 7.3 67
  509.25 17.7 162
  582.91 24.7 226
  658.96 7.5 69
  663.30 12.7 116
  664.30 3.5 32
  682.88 19.9 182
  686.53 22.5 206
  700.87 4.7 43
  702.46 10.9 100
//