ACCESSION: MSBNK-Chubu_Univ-UT002131
RECORD_TITLE: Phosphatidylethanolamine 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.65; Exp: 2
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$NAME: Phosphatidylethanolamine 18:2-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 763.51520
CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY VTQZPEHDNCIYJA-IPVVXUKZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 13.96 min (in paper: 13.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 762.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0029200000-57432ec1982b33c1ce01
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.14 1 [fa(18:2)-H]- 279.2324052393 -330 C18H31O2-
  303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
  458.20 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -146 C23H41NO6P-
  476.01 1 [lyso_PE(18:2,-)]- 476.2777142502 -561 C23H43NO7P-
  500.33 1 [lyso_PE(-,20:4)]- 500.2777142502 105 C25H43NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  258.81 11.7 22
  260.10 15.1 28
  279.14 109.5 206
  280.17 38.0 72
  303.09 530.7 999
  304.14 47.5 89
  420.93 13.4 25
  458.20 3.8 7
  476.01 123.5 232
  477.06 11.1 21
  500.33 7.4 14
  525.49 6.7 13
  652.26 15.5 29
  679.34 8.3 16
  688.16 11.0 21
  688.86 6.6 12
  717.88 18.1 34
  743.31 4.4 8
//