ACCESSION: MSBNK-Chubu_Univ-UT002201
RECORD_TITLE: Phosphatidylethanolamine lyso 22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.87; 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$NAME: Phosphatidylethanolamine lyso 22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C₂₇H₄₄NO₇P
CH$EXACT_MASS: 525.28554
CH$SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
CH$LINK: CAS 120282-73-7
CH$LINK: INCHIKEY TWBVHOYVCUOMJY-KUBAVDMBSA-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$CHROMATOGRAPHY: RETENTION_TIME 1.77 min (in paper: 1.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 524.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0049000000-3e6de39b5e8455fbe7ee
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.90 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -700 C5H11NO5P-
  213.87 1 [lyso_PE(lyso,-)]- 214.0480486651 -831 C5H13NO6P-
  283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31-
  327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  148.84 8.1 1
  152.73 19.6 3
  175.01 15.5 3
  177.11 10.4 2
  184.72 13.8 2
  189.28 13.3 2
  191.11 166.4 29
  192.17 5.9 1
  195.90 45.9 8
  200.94 10.4 2
  202.11 4.2 1
  202.99 5.9 1
  205.40 16.2 3
  206.10 4.7 1
  213.87 262.7 45
  225.26 11.5 2
  229.11 133.9 23
  230.28 5.9 1
  248.99 81.2 14
  281.27 11.3 2
  283.07 2467.0 424
  284.18 113.0 19
  297.17 8.7 1
  309.40 5.5 1
  327.02 5806.8 999
  328.05 175.3 30
  328.72 9.0 2
  359.84 23.4 4
  377.52 16.7 3
  380.73 20.8 4
  382.11 5.4 1
  382.98 4.7 1
  396.17 15.4 3
  424.66 8.4 1
  425.78 18.2 3
  442.66 6.1 1
  449.82 24.9 4
  452.15 22.3 4
  463.87 6.4 1
  504.56 18.0 3
//