ACCESSION: MSBNK-Chubu_Univ-UT002916
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 3
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$NAME: Phosphatidylethanolamine alkyl 18:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₈NO₇P
CH$EXACT_MASS: 761.62984
CH$SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H88NO7P/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/h42H,3-41,44H2,1-2H3,(H,46,47)
CH$LINK: CAS 134490-51-0 197378-72-6
CH$LINK: INCHIKEY CBAHOKDELPGZAO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9547053
SP$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$CHROMATOGRAPHY: RETENTION_TIME 51.81 min (in paper: 51.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 760.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03dr-0009301000-460f2cee93a8ea57e7ac
PK$ANNOTATION: m/z num type mass error(ppm) formula
  311.17 1 [fa(20:0)-H]- 311.2950054961 -401 C20H39O2-
  339.22 1 [fa(22:0)-H]- 339.3263056245 -312 C22H43O2-
  438.24 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -132 C21H45NO6P-
  448.26 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -131 C23H47NO5P-
  466.18 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -320 C23H49NO6P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  283.30 10.8 34
  311.17 318.2 999
  312.16 108.0 339
  313.46 6.0 19
  339.22 171.1 537
  340.38 22.2 70
  403.98 27.1 85
  417.15 33.3 105
  438.24 50.5 159
  439.18 6.4 20
  448.26 18.9 59
  466.18 50.8 159
  467.13 49.9 157
  509.67 13.8 43
  527.80 18.3 57
  594.44 5.9 19
  595.25 5.9 19
  619.51 15.6 49
  678.26 17.2 54
  684.40 13.0 41
  692.69 36.6 115
  700.15 31.2 98
  700.76 23.4 73
//