ACCESSION: MSBNK-Chubu_Univ-UT002158
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 50.09; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₆NO₇P
CH$EXACT_MASS: 759.61419
CH$SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+
CH$LINK: CAS 134533-80-5
CH$LINK: INCHIKEY ALJUYAAJNSNTHU-OBEQGSJMSA-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$CHROMATOGRAPHY: RETENTION_TIME 50.08 min (in paper: 50.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 758.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0009100000-f6507e9ed3fad317d947
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.18 2 [fa(20:0)-H-CO2]- 267.3051762519 -467 C19H39-
  267.18 2 [fa(alkenyl-18:0)-H]- 267.2687907456 -331 C18H35O-
  311.21 1 [fa(20:0)-H]- 311.2950054961 -272 C20H39O2-
  446.36 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 127 C23H45NO5P-
  464.18 2 [lyso_PE(-,20:0)-CO2]- 464.3504852628 -366 C24H51NO5P-
  464.18 2 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -288 C23H47NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  239.04 9.9 4
  267.18 23.4 10
  311.21 2408.0 999
  312.27 324.4 135
  325.33 11.9 5
  339.19 303.9 126
  340.29 17.3 7
  403.31 12.8 5
  416.21 15.8 7
  418.09 12.7 5
  418.98 4.7 2
  436.31 17.7 7
  436.94 6.4 3
  446.36 131.7 55
  464.18 356.0 148
  465.25 58.4 24
  623.12 30.2 13
  668.58 24.3 10
  675.10 8.9 4
  676.32 20.2 8
  714.11 8.1 3
  720.43 5.9 2
//