ACCESSION: MSBNK-Chubu_Univ-UT002137
RECORD_TITLE: Phosphatidylethanolamine 22:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 46.85; 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$NAME: Phosphatidylethanolamine 22:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₈NO₈P
CH$EXACT_MASS: 801.62476
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32-
CH$LINK: INCHIKEY FCSKFRCOAHKOKI-YJKCNMNRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 46.94 min (in paper: 46.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 800.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001r-0095020100-f579247612af49455a08
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2-
  339.28 1 [fa(22:0)-H]- 339.3263056245 -135 C22H43O2-
  518.08 1 [lyso_PE(22:0,-)-H2O]- 518.3610499491 -541 C27H53NO6P-
  536.19 1 [lyso_PE(22:0,-)]- 536.3716146354 -338 C27H55NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  281.16 1132.6 999
  282.19 149.9 132
  283.28 6.0 5
  337.29 19.2 17
  339.28 618.5 546
  340.29 158.4 140
  403.46 8.8 8
  418.53 6.5 6
  459.83 12.3 11
  477.98 14.4 13
  480.45 7.1 6
  518.08 16.4 14
  531.22 21.2 19
  536.19 276.6 244
  620.28 6.5 6
  638.52 4.9 4
  657.41 13.1 12
  678.47 4.3 4
  682.84 37.9 33
  710.17 37.9 33
  713.19 29.7 26
  716.00 33.2 29
  717.22 34.5 30
  718.22 11.0 10
  732.11 24.0 21
  765.29 24.6 22
//