ACCESSION: MSBNK-Chubu_Univ-UT001430
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.22; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₈NO₇P
CH$EXACT_MASS: 727.55159
CH$SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN
CH$IUPAC: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+
CH$LINK: INCHIKEY IEKMVBFEEDNXGT-WECHNZQXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 28.97 min (in paper: 29.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 726.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090200000-787996db1869c794d222
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  434.12 1 [lyso_PE(-,18:1)-CO2]- 434.3035350702 -422 C22H45NO5P-
  444.10 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -422 C23H43NO5P-
  462.14 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -342 C23H45NO6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  281.11 97982.1 999
  282.06 3651.0 37
  282.67 6.6 1
  309.55 33.9 1
  401.27 605.6 6
  402.42 37.3 1
  434.12 155.8 2
  444.10 3843.2 39
  445.21 284.1 3
  460.93 55.2 1
  462.14 20334.1 207
  463.16 705.7 7
//