ACCESSION: MSBNK-Chubu_Univ-UT001385
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.79; Exp: 1
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$NAME: Phosphatidylethanolamine 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 771.57781
CH$SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H82NO8P/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/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30-
CH$LINK: INCHIKEY UVYKYAJJWJKGHK-SZDCHMHBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 32.77 min (in paper: 32.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 770.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0039100000-8a262c2bdd2ddd843cd4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2-
  309.10 1 [fa(20:1)-H]- 309.2793554319 -579 C20H37O2-
  462.17 1 [lyso_PE(-,20:1)-CO2]- 462.3348351986 -356 C24H49NO5P-
  478.18 1 [lyso_PE(18:1,-)]- 478.2933643144 -236 C23H45NO7P-
  488.14 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 -356 C25H47NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  281.12 4776.3 411
  282.18 524.1 45
  283.14 91.1 8
  284.18 72.3 6
  291.33 14.0 1
  305.17 223.4 19
  306.19 207.6 18
  307.22 102.3 9
  309.10 11611.6 999
  310.13 1105.7 95
  310.75 4.4 1
  323.28 16.6 1
  335.20 12.6 1
  459.87 137.1 12
  462.17 8.1 1
  478.18 1323.2 114
  479.29 55.1 5
  480.20 12.5 1
  481.22 22.4 2
  488.14 122.0 10
  489.05 15.4 1
  501.91 7.6 1
  503.22 15.0 1
  505.99 391.9 34
  507.03 187.4 16
  590.42 41.2 4
  608.36 25.2 2
  642.02 5.9 1
//