ACCESSION: MSBNK-Chubu_Univ-UT002929
RECORD_TITLE: Phosphatidylethanolamine lyso 22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.87; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 1.81 min (in paper: 1.9 min)
AC$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$SPLASH: splash10-004i-0059000000-5ddedb18cc6949ba2e75
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.81 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -1159 C5H11NO5P-
  213.90 1 [lyso_PE(lyso,-)]- 214.0480486651 -691 C5H13NO6P-
  283.03 1 [fa(22:6)-H-CO2]- 283.2425759951 -750 C21H31-
  327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  152.97 7.8 1
  163.34 11.3 1
  176.94 87.5 7
  188.92 15.5 1
  191.07 434.6 34
  195.81 70.1 6
  203.10 37.8 3
  205.31 6.6 1
  209.04 7.3 1
  213.90 552.9 44
  217.11 16.9 1
  224.99 23.1 2
  229.05 414.7 33
  231.03 21.0 2
  248.86 132.9 10
  283.03 6113.6 482
  284.03 57.7 5
  309.07 79.4 6
  327.03 12663.8 999
  328.14 146.0 12
  343.84 7.2 1
  347.85 10.5 1
  380.08 11.6 1
  381.17 8.9 1
  382.24 49.1 4
  383.12 12.3 1
  410.18 9.4 1
  425.49 9.4 1
  432.19 29.5 2
  439.72 14.0 1
  440.80 6.7 1
  441.74 21.0 2
  449.53 3.7 1
  463.60 41.5 3
  503.85 25.0 2
//