ACCESSION: MSBNK-Chubu_Univ-UT001442
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 46.92; Exp: 1
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$CHROMATOGRAPHY: RETENTION_TIME 47.00 min (in paper: 46.9 min)
AC$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$SPLASH: splash10-03di-0029301000-de74d62a0ed86015708c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.16 1 [fa(16:0)-H]- 255.2324052393 -283 C16H31O2-
  311.16 1 [fa(20:0)-H]- 311.2950054961 -433 C20H39O2-
  420.12 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -398 C21H43NO5P-
  438.24 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -132 C21H45NO6P-
  494.16 1 [lyso_PE(alkyl-20:0,-)]- 494.3610499491 -406 C25H53NO6P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  255.16 60.5 134
  256.32 26.1 58
  283.28 34.0 75
  284.24 19.7 43
  311.16 452.7 999
  312.26 62.8 139
  366.72 7.4 16
  420.12 20.5 45
  421.12 13.7 30
  438.24 61.1 135
  439.22 22.9 51
  467.10 23.8 53
  494.16 55.7 123
  495.23 9.2 20
  604.91 9.3 21
  650.38 32.3 71
  672.67 50.6 112
  696.74 15.4 34
  731.49 7.4 16
//