ACCESSION: MSBNK-Chubu_Univ-UT001461
RECORD_TITLE: Phosphatidylethanolamine lyso 22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.87; 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$NAME: Phosphatidylethanolamine lyso 22:6
CH$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$CHROMATOGRAPHY: RETENTION_TIME 1.79 min (in paper: 1.9 min)
AC$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$SPLASH: splash10-0059-0059000000-ec2e7dc99252f5645c4f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.99 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -241 C5H11NO5P-
  213.93 1 [lyso_PE(lyso,-)]- 214.0480486651 -551 C5H13NO6P-
  283.09 1 [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31-
  327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2-
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  151.07 5.6 1
  163.09 15.2 2
  169.09 7.3 1
  170.95 7.3 1
  174.83 28.4 3
  177.01 25.5 3
  182.82 12.5 1
  188.69 12.8 1
  190.97 257.8 26
  195.99 63.6 6
  203.08 23.4 2
  205.03 9.0 1
  211.11 5.6 1
  213.93 430.0 44
  215.19 30.3 3
  229.09 404.3 41
  230.53 13.4 1
  241.20 31.9 3
  243.04 7.3 1
  248.93 95.8 10
  264.00 7.9 1
  267.32 7.3 1
  283.09 5259.1 536
  284.26 65.7 7
  291.15 7.3 1
  299.18 10.7 1
  309.05 36.8 4
  327.04 9799.1 999
  328.11 134.1 14
  342.95 6.8 1
  425.71 11.3 1
  442.87 17.9 2
  450.16 39.6 4
  462.94 23.2 2
  463.85 11.6 1
  503.83 18.6 2
  504.79 7.1 1
  521.72 12.8 1
//