ACCESSION: MSBNK-Chubu_Univ-UT002917
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.17; 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$NAME: Phosphatidylethanolamine alkyl 18:0-20:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 45.17 min (in paper: 45.2 min)
AC$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$SPLASH: splash10-0a4i-0019200000-a138c69f8baf0a24516e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  309.12 1 [fa(20:1)-H]- 309.2793554319 -514 C20H37O2-
  448.35 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 69 C23H47NO5P-
  462.29 1 [lyso_PE(-,20:1)-CO2]- 462.3348351986 -96 C24H49NO5P-
  466.11 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -470 C23H49NO6P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  257.04 9.1 1
  281.17 1008.2 84
  282.16 662.9 55
  283.25 157.2 13
  293.11 7.4 1
  309.12 12017.4 999
  310.18 1911.3 159
  311.17 1141.3 95
  312.17 289.7 24
  313.49 24.4 2
  337.18 578.1 48
  338.18 176.2 15
  339.45 15.9 1
  377.07 8.0 1
  404.11 19.9 2
  405.31 15.9 1
  421.17 8.0 1
  432.23 20.6 2
  437.34 34.5 3
  438.20 104.4 9
  447.59 94.4 8
  448.35 280.4 23
  449.41 30.6 3
  462.29 35.7 3
  464.08 455.0 38
  465.28 402.4 33
  466.11 2302.4 191
  467.24 352.0 29
  474.46 8.0 1
  475.26 5.2 1
  476.25 21.6 2
  489.10 12.5 1
  492.22 134.3 11
  493.29 164.0 14
  494.24 29.4 2
  553.15 11.0 1
  589.89 15.9 1
  594.01 11.0 1
  652.64 24.3 2
  674.27 18.4 2
  676.42 16.8 1
  677.54 4.6 1
  694.74 12.8 1
  699.45 19.9 2
  739.80 8.5 1
  757.57 24.1 2
//