ACCESSION: MSBNK-Chubu_Univ-UT001405
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.37; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₈NO₇P
CH$EXACT_MASS: 727.55159
CH$SMILES: C(=COCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-,36-33+
CH$LINK: INCHIKEY NDDBMPXGHSKRHS-CZAAGYDRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 31.15 min (in paper: 31.4 min)
AC$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$SPLASH: splash10-0a4i-0049200000-049eb300c053d25b2448
PK$ANNOTATION: m/z num type mass error(ppm) formula
  307.13 1 [fa(20:2)-H]- 307.2637053677 -434 C20H35O2-
  418.17 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -243 C21H41NO5P-
  436.04 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -556 C21H43NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  255.19 63.1 21
  256.14 5.8 2
  279.12 5.8 2
  281.15 1332.0 440
  282.13 144.8 48
  307.13 3025.1 999
  308.15 420.9 139
  309.20 17.0 6
  375.38 6.4 2
  376.07 7.0 2
  401.13 9.1 3
  402.45 11.3 4
  418.17 114.1 38
  419.47 4.7 2
  421.22 6.9 2
  433.91 14.3 5
  436.04 358.5 118
  437.09 96.9 32
  444.40 39.1 13
  462.21 215.9 71
  463.13 81.5 27
  470.26 8.6 3
  628.16 11.4 4
  642.78 8.5 3
//