ACCESSION: MSBNK-Chubu_Univ-UT002182
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 46.92; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine alkyl 16:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₈₄NO₇P
CH$EXACT_MASS: 733.59854
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C41H84NO7P/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/h40H,3-39,42H2,1-2H3,(H,44,45)
CH$LINK: CAS 314069-67-5
CH$LINK: INCHIKEY HPGJUDXZGAWGNA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:85036840
SP$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$CHROMATOGRAPHY: RETENTION_TIME 47.13 min (in paper: 46.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 732.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0019101000-24764dcb8c93d8748eed
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  311.14 1 [fa(20:0)-H]- 311.2950054961 -497 C20H39O2-
  420.11 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -422 C21H43NO5P-
  438.32 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 49 C21H45NO6P-
  494.19 1 [lyso_PE(alkyl-20:0,-)]- 494.3610499491 -345 C25H53NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  255.08 71.6 92
  255.92 7.1 9
  257.04 11.6 15
  283.31 22.6 29
  284.23 11.6 15
  311.14 775.7 999
  312.22 95.9 124
  392.00 6.0 8
  420.11 36.9 48
  438.32 82.1 106
  439.37 31.1 40
  466.46 7.1 9
  468.59 12.8 16
  494.19 12.7 16
  568.28 37.4 48
  612.31 6.0 8
  650.45 83.7 108
  672.38 48.5 62
  689.56 9.4 12
  696.15 35.6 46
  731.67 10.6 14
//