ACCESSION: MSBNK-Chubu_Univ-UT002155
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.81; Exp: 2
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$NAME: Phosphatidylethanolamine alkenyl 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₃₉H₇₈NO₇P
CH$EXACT_MASS: 703.55159
CH$SMILES: NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC=CCCCCCCCCCCCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+
CH$LINK: CAS 134331-98-9
CH$LINK: INCHIKEY HEASGCOZOMIKFU-WUVHBKSUSA-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$CHROMATOGRAPHY: RETENTION_TIME 41.66 min (in paper: 41.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 702.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0090200000-32a95c65291ea474f35d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.21 1 [fa(16:0)-H]- 255.2324052393 -87 C16H31O2-
  420.39 1 [lyso_PE(alkenyl-18:0,-)-CO2]- 420.3242705123 156 C22H47NO4P-
  464.25 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -137 C23H47NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  255.21 687.6 999
  256.29 29.6 43
  282.17 13.6 20
  283.17 565.5 822
  284.18 84.5 123
  318.53 4.8 7
  402.66 9.4 14
  417.24 11.8 17
  418.14 34.3 50
  419.37 5.4 8
  420.39 15.4 22
  436.41 80.0 116
  437.27 26.4 38
  438.24 14.5 21
  445.98 30.3 44
  446.62 12.7 18
  464.25 72.6 105
  593.77 19.5 28
  619.62 17.9 26
  628.66 11.3 16
//