ACCESSION: MSBNK-Chubu_Univ-UT001449
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.17; 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$NAME: Phosphatidylethanolamine alkyl 18:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₆NO₇P
CH$EXACT_MASS: 759.61419
CH$SMILES: C(CCCCCCCCCCCCCCC)=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O
CH$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/h30,32,42H,3-29,31,33-41,44H2,1-2H3,(H,46,47)/b32-30-
CH$LINK: INCHIKEY WLQZPEPFGFEUCQ-GCUVURNUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 45.15 min (in paper: 45.2 min)
AC$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$SPLASH: splash10-0a4i-0009200000-1eb1218cacf4f03a4198
PK$ANNOTATION: m/z num type mass error(ppm) formula
  309.16 1 [fa(20:1)-H]- 309.2793554319 -385 C20H37O2-
  448.21 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -243 C23H47NO5P-
  462.10 1 [lyso_PE(-,20:1)-CO2]- 462.3348351986 -507 C24H49NO5P-
  466.09 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -513 C23H49NO6P-
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  279.50 4.8 1
  281.16 640.4 64
  282.08 512.0 51
  283.03 86.1 9
  309.16 10005.5 999
  310.10 1517.9 152
  311.17 1356.2 135
  312.13 175.4 18
  313.38 47.9 5
  337.08 430.4 43
  338.14 137.5 14
  377.09 11.2 1
  403.06 5.3 1
  404.98 49.9 5
  406.31 25.1 3
  420.13 19.0 2
  436.34 6.5 1
  437.20 15.5 2
  438.28 23.1 2
  439.31 22.5 2
  445.29 38.7 4
  446.37 79.5 8
  447.36 81.9 8
  448.21 213.8 21
  449.09 86.1 9
  462.10 13.4 1
  464.11 256.8 26
  466.09 1936.4 193
  467.24 244.9 24
  473.76 14.6 1
  475.31 41.3 4
  493.10 147.9 15
  494.20 48.1 5
  593.99 23.6 2
  668.84 8.5 1
  697.56 8.7 1
  715.60 8.7 1
  738.94 12.1 1
//