ACCESSION: MSBNK-Chubu_Univ-UT002930
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 3.04; 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$NAME: Phosphatidylethanolamine lyso alkenyl 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines
CH$FORMULA: C₂₁H₄₄NO₆P
CH$EXACT_MASS: 437.29062
CH$SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+
CH$LINK: INCHIKEY LULXDGNUFGVYDS-BMRADRMJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 3.08 min (in paper: 3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 436.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-002b-0926000000-08d5152b023175a5aa38
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.85 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -955 C5H11NO5P-
  239.06 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -741 C16H31O-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  139.71 140.2 115
  152.57 28.8 24
  165.99 7.1 6
  195.85 1218.7 999
  196.90 33.8 28
  208.20 11.0 9
  209.97 6.4 5
  235.97 9.8 8
  239.06 288.0 236
  240.27 13.2 11
  280.95 7.7 6
  337.72 24.5 20
  340.04 19.5 16
  375.02 902.0 739
  376.12 49.7 41
  393.12 23.4 19
  408.04 20.1 16
  420.48 13.5 11
//