ACCESSION: MSBNK-Chubu_Univ-UT001942
RECORD_TITLE: Phosphatidylethanolamine lyso 22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.86; 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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 1.83 min (in paper: 1.9 min)
AC$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$SPLASH: splash10-004i-0049000000-6fc1da77d890fda076ca
PK$ANNOTATION: m/z num type mass error(ppm) formula
  196.15 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 574 C5H11NO5P-
  213.94 1 [lyso_PE(lyso,-)]- 214.0480486651 -504 C5H13NO6P-
  283.06 1 [fa(22:6)-H-CO2]- 283.2425759951 -644 C21H31-
  327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2-
  480.27 1 [PE(lyso,22:6)-H-CO2]- 480.287885006 -36 C26H43NO5P-
  506.01 1 [PE(lyso,22:6)-H-H2O]- 506.2671495639 -507 C27H41NO6P-
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  152.91 18.1 2
  161.13 7.3 1
  163.05 13.4 1
  177.00 49.1 5
  189.25 8.6 1
  190.97 268.0 28
  191.94 7.8 1
  193.05 9.5 1
  196.15 28.8 3
  200.85 14.1 1
  203.23 25.5 3
  213.94 503.7 53
  229.00 295.9 31
  230.25 23.0 2
  231.00 5.0 1
  249.05 61.9 7
  251.28 10.3 1
  255.24 6.9 1
  267.06 5.6 1
  283.06 4156.9 440
  284.18 60.9 6
  309.05 107.7 11
  327.03 9438.2 999
  327.93 177.5 19
  346.71 8.1 1
  381.37 6.9 1
  382.15 25.0 3
  443.06 10.7 1
  465.98 12.4 1
  480.27 30.6 3
  482.36 6.2 1
  503.65 11.9 1
  505.12 11.8 1
  506.01 6.2 1
//