ACCESSION: MSBNK-Chubu_Univ-UT001464
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.98; 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$NAME: Phosphatidylethanolamine lyso alkenyl 18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines
CH$FORMULA: C₂₃H₄₆NO₆P
CH$EXACT_MASS: 463.30627
CH$SMILES: CCCCCCCCCCCCCC=CCC=COC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+
CH$LINK: INCHIKEY KBMHJSYYECHZKI-QOLMDKRLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 2.93 min (in paper: 3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 462.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0f6t-0910600000-69fe6236621869c36b78
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.85 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -955 C5H11NO5P-
  265.18 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -275 C18H33O-
  444.21 1 [PE(lyso,alkenyl-18:1)-H-H2O]- 444.287885006 -174 C23H43NO5P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  136.71 6.7 3
  139.75 162.3 72
  152.98 13.3 6
  195.85 2256.2 999
  196.95 54.7 24
  263.03 8.7 4
  264.54 9.7 4
  265.18 336.1 149
  266.21 12.8 6
  286.68 9.5 4
  329.76 5.6 2
  346.90 10.8 5
  352.83 9.3 4
  356.87 6.1 3
  380.57 11.2 5
  401.12 1567.1 694
  402.19 195.9 87
  419.04 47.1 21
  420.24 12.3 5
  444.21 6.5 3
//